2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid

C49H95N11O19S3 — CID 174496394

IUPAC2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid
SMILESCC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.CC(O)C(N)C(=O)O.CCC(C)C(N)C(=O)O.CSCCC(N)C(=O)O.NC(CSSCC(N)C(=O)O)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C11H12N2O2.C6H12N2O4S2.C6H14N2O2.2C6H13NO2.C5H11NO2S.C5H11NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-3(5(9)10)1-13-14-2-4(8)6(11)12;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);3-4H,1-2,7-8H2,(H,9,10)(H,11,12);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)
InChIKeyLCZYHIWALHCRQD-UHFFFAOYSA-N
MW1238.56 g/mol
LogP-0.29
Rot. Bonds29

About 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid (PubChem CID 174496394) has the molecular formula C49H95N11O19S3 and a molecular weight of 1238.56 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid
PubChem CID174496394
Molecular FormulaC49H95N11O19S3
Molecular Weight1238.56 g/mol
Exact Mass1237.60
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid
SMILESCC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.CC(O)C(N)C(=O)O.CCC(C)C(N)C(=O)O.CSCCC(N)C(=O)O.NC(CSSCC(N)C(=O)O)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C11H12N2O2.C6H12N2O4S2.C6H14N2O2.2C6H13NO2.C5H11NO2S.C5H11NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-3(5(9)10)1-13-14-2-4(8)6(11)12;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);3-4H,1-2,7-8H2,(H,9,10)(H,11,12);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)
InChIKeyLCZYHIWALHCRQD-UHFFFAOYSA-N
XLogP-0.29
TPSA631.92 Ų
H-Bond Donors21
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.56
LogP ≤ 5-0.29
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-aminoacetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,5-diaminopentanoic acid;hydrochloride
CID 162229340
calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride
CID 174319892
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18749745
(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 173311173
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18295752
bis(2-amino-3-hydroxybutanoic acid);2-amino-3-(1H-indol-3-yl)propanoic acid;bis(2,4-diamino-4-oxobutanoic acid);2,5-diamino-5-oxopentanoic acid
CID 174382903
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 160908461
2-amino-3-hydroxybutanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 67565761
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145458433
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174420454
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2,6-diaminohexanoic acid;bis(N-phenylaniline);(2S)-pyrrolidine-2-carboxylic acid
CID 173286897
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19998177

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid?
The IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid (CID 174496394) is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid.
What is the SMILES notation for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid?
The canonical SMILES for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid is CC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.CC(O)C(N)C(=O)O.CCC(C)C(N)C(=O)O.CSCCC(N)C(=O)O.NC(CSSCC(N)C(=O)O)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid?
The InChIKey is LCZYHIWALHCRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C6H12N2O4S2.C6H14N2O2.2C6H13NO2.C5H11NO2S.C5H11NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-3(5(9)10)1-13-14-2-4(8)6(11)12;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);3-4H,1-2,7-8H2,(H,9,10)(H,11,12);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8).
What are the key properties of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid?
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid has a molecular weight of 1238.56 g/mol, XLogP of -0.29, 29 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 174496394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).