bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C38H79N9O17S — CID 175001013

IUPACbis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(N)C(=O)O.CC(C)CC(N)C(=O)O.CSCCC(N)C(=O)O.NC(=O)CCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NCCCCC(N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C6H14N2O2.2C6H13NO2.C5H10N2O3.C5H9NO4.C5H11NO2S.C5H9NO2/c7-4-2-1-3-5(8)6(9)10;2*1-4(2)3-5(7)6(8)9;2*6-3(5(9)10)1-2-4(7)8;1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4/h5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);3H,1-2,6H2,(H2,7,8)(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8)/t;;;;;;4-/m......0/s1
InChIKeyGTZHKEMWDSCWDZ-LQINCKLXSA-N
MW966.16 g/mol
LogP-1.68
Rot. Bonds24

About bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid

bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 175001013) has the molecular formula C38H79N9O17S and a molecular weight of 966.16 g/mol. Its IUPAC name is bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID175001013
Molecular FormulaC38H79N9O17S
Molecular Weight966.16 g/mol
Exact Mass965.53
IUPAC Namebis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(N)C(=O)O.CC(C)CC(N)C(=O)O.CSCCC(N)C(=O)O.NC(=O)CCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NCCCCC(N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C6H14N2O2.2C6H13NO2.C5H10N2O3.C5H9NO4.C5H11NO2S.C5H9NO2/c7-4-2-1-3-5(8)6(9)10;2*1-4(2)3-5(7)6(8)9;2*6-3(5(9)10)1-2-4(7)8;1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4/h5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);3H,1-2,6H2,(H2,7,8)(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8)/t;;;;;;4-/m......0/s1
InChIKeyGTZHKEMWDSCWDZ-LQINCKLXSA-N
XLogP-1.68
TPSA535.66 Ų
H-Bond Donors17
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.16
LogP ≤ 5-1.68
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-4-methylsulfanylbutanoic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 141203055
(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20598904
(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 161069597
bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 67117699
2,5-diamino-5-oxopentanoic acid;pyrrolidine-2-carboxylic acid
CID 22268904
2-aminoacetic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 160916856
(2S)-2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 66790467
(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-2,5-diaminopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 159928961
bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 68976268
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20751279
2-amino-3-methylbutanoic acid;2-aminopentanedioic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174509456
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 70209240

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 175001013) is bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(C)CC(N)C(=O)O.CC(C)CC(N)C(=O)O.CSCCC(N)C(=O)O.NC(=O)CCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NCCCCC(N)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is GTZHKEMWDSCWDZ-LQINCKLXSA-N. The full InChI is InChI=1S/C6H14N2O2.2C6H13NO2.C5H10N2O3.C5H9NO4.C5H11NO2S.C5H9NO2/c7-4-2-1-3-5(8)6(9)10;2*1-4(2)3-5(7)6(8)9;2*6-3(5(9)10)1-2-4(7)8;1-9-3-2-4(6)5(7)8;7-5(8)4-2-1-3-6-4/h5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);3H,1-2,6H2,(H2,7,8)(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);4H,2-3,6H2,1H3,(H,7,8);4,6H,1-3H2,(H,7,8)/t;;;;;;4-/m......0/s1.
What are the key properties of bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 966.16 g/mol, XLogP of -1.68, 24 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-4-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175001013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).