2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid

C15H30N4O4S — CID 18222407

IUPAC2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C15H30N4O4S/c1-3-9(2)12(15(22)23)19-14(21)11(8-24)18-13(20)10(17)6-4-5-7-16/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeySFQPJNQDUUYCLA-UHFFFAOYSA-N
MW362.50 g/mol
LogP-0.53
Rot. Bonds12

About 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid

2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18222407) has the molecular formula C15H30N4O4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
PubChem CID18222407
Molecular FormulaC15H30N4O4S
Molecular Weight362.50 g/mol
Exact Mass362.20
IUPAC Name2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C15H30N4O4S/c1-3-9(2)12(15(22)23)19-14(21)11(8-24)18-13(20)10(17)6-4-5-7-16/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeySFQPJNQDUUYCLA-UHFFFAOYSA-N
XLogP-0.53
TPSA147.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18304082
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18305955
2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18264276
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18304078
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18304093
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 145456768
(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 71471771
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18309531
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18304871
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18248291
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18259182
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18259262

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (CID 18222407) is 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is SFQPJNQDUUYCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4S/c1-3-9(2)12(15(22)23)19-14(21)11(8-24)18-13(20)10(17)6-4-5-7-16/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 362.50 g/mol, XLogP of -0.53, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18222407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).