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

C18H35N5O5S — CID 18304078

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H35N5O5S/c1-4-10(2)14(17(26)21-11(3)18(27)28)23-16(25)13(9-29)22-15(24)12(20)7-5-6-8-19/h10-14,29H,4-9,19-20H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)
InChIKeyWOPDCQXYKOUZRS-UHFFFAOYSA-N
MW433.58 g/mol
LogP-1.02
Rot. Bonds14

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 18304078) has the molecular formula C18H35N5O5S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID18304078
Molecular FormulaC18H35N5O5S
Molecular Weight433.58 g/mol
Exact Mass433.24
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H35N5O5S/c1-4-10(2)14(17(26)21-11(3)18(27)28)23-16(25)13(9-29)22-15(24)12(20)7-5-6-8-19/h10-14,29H,4-9,19-20H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)
InChIKeyWOPDCQXYKOUZRS-UHFFFAOYSA-N
XLogP-1.02
TPSA176.64 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 5-1.02
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

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-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18304093
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18306836
2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18222407
2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18305886
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18304871
(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 51002408
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18310022
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18305990
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18248291
4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264227

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 18304078) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is WOPDCQXYKOUZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O5S/c1-4-10(2)14(17(26)21-11(3)18(27)28)23-16(25)13(9-29)22-15(24)12(20)7-5-6-8-19/h10-14,29H,4-9,19-20H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 433.58 g/mol, XLogP of -1.02, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 18304078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).