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

C29H54ClN7O10S — CID 162229340

IUPAC2-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
SMILESCC[C@H](C)[C@H](N)C(=O)O.CSCCC(N)C(=O)O.Cl.NCC(=O)O.NCCCC(N)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C6H13NO2.C5H12N2O2.C5H11NO2S.C2H5NO2.ClH/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-3-4(2)5(7)6(8)9;6-3-1-2-4(7)5(8)9;1-9-3-2-4(6)5(7)8;3-1-2(4)5;/h1-4,6,9,13H,5,12H2,(H,14,15);4-5H,3,7H2,1-2H3,(H,8,9);4H,1-3,6-7H2,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);1,3H2,(H,4,5);1H/t9-;4-,5-;;;;/m00..../s1
InChIKeyLJEZUZKDBMHXMS-LAEQVYGTSA-N
MW728.31 g/mol
LogP0.31
Rot. Bonds15

About 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

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 (PubChem CID 162229340) has the molecular formula C29H54ClN7O10S and a molecular weight of 728.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162229340
Molecular FormulaC29H54ClN7O10S
Molecular Weight728.31 g/mol
Exact Mass727.33
IUPAC Name2-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
SMILESCC[C@H](C)[C@H](N)C(=O)O.CSCCC(N)C(=O)O.Cl.NCC(=O)O.NCCCC(N)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C6H13NO2.C5H12N2O2.C5H11NO2S.C2H5NO2.ClH/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-3-4(2)5(7)6(8)9;6-3-1-2-4(7)5(8)9;1-9-3-2-4(6)5(7)8;3-1-2(4)5;/h1-4,6,9,13H,5,12H2,(H,14,15);4-5H,3,7H2,1-2H3,(H,8,9);4H,1-3,6-7H2,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);1,3H2,(H,4,5);1H/t9-;4-,5-;;;;/m00..../s1
InChIKeyLJEZUZKDBMHXMS-LAEQVYGTSA-N
XLogP0.31
TPSA358.41 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.31
LogP ≤ 50.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
(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-aminobutanedioic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68987869
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
3-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 19946506
4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18296316
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 19947177
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18295752

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](N)C(=O)O.CSCCC(N)C(=O)O.Cl.NCC(=O)O.NCCCC(N)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 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?
The InChIKey is LJEZUZKDBMHXMS-LAEQVYGTSA-N. The full InChI is InChI=1S/C11H12N2O2.C6H13NO2.C5H12N2O2.C5H11NO2S.C2H5NO2.ClH/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-3-4(2)5(7)6(8)9;6-3-1-2-4(7)5(8)9;1-9-3-2-4(6)5(7)8;3-1-2(4)5;/h1-4,6,9,13H,5,12H2,(H,14,15);4-5H,3,7H2,1-2H3,(H,8,9);4H,1-3,6-7H2,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);1,3H2,(H,4,5);1H/t9-;4-,5-;;;;/m00..../s1.
What are the key properties of 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?
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 has a molecular weight of 728.31 g/mol, XLogP of 0.31, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162229340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).