6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid

C14H26N4O6S — CID 18219853

IUPAC6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C14H26N4O6S/c15-6-2-1-3-10(14(23)24)18-13(22)9(4-5-11(19)20)17-12(21)8(16)7-25/h8-10,25H,1-7,15-16H2,(H,17,21)(H,18,22)(H,19,20)(H,23,24)
InChIKeyMUZAUPFGPMMZSS-UHFFFAOYSA-N
MW378.45 g/mol
LogP-1.71
Rot. Bonds13

About 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 18219853) has the molecular formula C14H26N4O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid
PubChem CID18219853
Molecular FormulaC14H26N4O6S
Molecular Weight378.45 g/mol
Exact Mass378.16
IUPAC Name6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C14H26N4O6S/c15-6-2-1-3-10(14(23)24)18-13(22)9(4-5-11(19)20)17-12(21)8(16)7-25/h8-10,25H,1-7,15-16H2,(H,17,21)(H,18,22)(H,19,20)(H,23,24)
InChIKeyMUZAUPFGPMMZSS-UHFFFAOYSA-N
XLogP-1.71
TPSA184.84 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 5-1.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18256592
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18258939
6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18256552
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18260696
2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18255508
6-amino-2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]butanoyl]amino]hexanoic acid
CID 18304009
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18264534
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175870305
5-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid
CID 18256703
6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18256952
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 177464935
6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18219834

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 18219853) is 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid?
The InChIKey is MUZAUPFGPMMZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6S/c15-6-2-1-3-10(14(23)24)18-13(22)9(4-5-11(19)20)17-12(21)8(16)7-25/h8-10,25H,1-7,15-16H2,(H,17,21)(H,18,22)(H,19,20)(H,23,24).
What are the key properties of 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid?
6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 378.45 g/mol, XLogP of -1.71, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18219853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).