6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C19H35N5O7S — CID 18248291

IUPAC6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
SMILESCCC(C)C(NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C19H35N5O7S/c1-3-10(2)15(18(29)22-12(19(30)31)6-4-5-7-20)24-17(28)13(9-32)23-16(27)11(21)8-14(25)26/h10-13,15,32H,3-9,20-21H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31)
InChIKeyUIUBOTQPYTUOHH-UHFFFAOYSA-N
MW477.58 g/mol
LogP-1.57
Rot. Bonds16

About 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18248291) has the molecular formula C19H35N5O7S and a molecular weight of 477.58 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
PubChem CID18248291
Molecular FormulaC19H35N5O7S
Molecular Weight477.58 g/mol
Exact Mass477.23
IUPAC Name6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
SMILESCCC(C)C(NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C19H35N5O7S/c1-3-10(2)15(18(29)22-12(19(30)31)6-4-5-7-20)24-17(28)13(9-32)23-16(27)11(21)8-14(25)26/h10-13,15,32H,3-9,20-21H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31)
InChIKeyUIUBOTQPYTUOHH-UHFFFAOYSA-N
XLogP-1.57
TPSA213.94 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 5-1.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid with MolForge

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Related Compounds

3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18251077
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 25217292
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-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 22706243
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18258300
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 19997213
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 145454462
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250281
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18304078
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 22706242
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18304093

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18248291) is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?
The InChIKey is UIUBOTQPYTUOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O7S/c1-3-10(2)15(18(29)22-12(19(30)31)6-4-5-7-20)24-17(28)13(9-32)23-16(27)11(21)8-14(25)26/h10-13,15,32H,3-9,20-21H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31).
What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 477.58 g/mol, XLogP of -1.57, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18248291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).