2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C15H29N5O6S — CID 18308250

IUPAC2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C15H29N5O6S/c1-8(12(22)20-11(7-27)15(25)26)18-14(24)10(6-21)19-13(23)9(17)4-2-3-5-16/h8-11,21,27H,2-7,16-17H2,1H3,(H,18,24)(H,19,23)(H,20,22)(H,25,26)
InChIKeyCCTQPCJLFBSUPA-UHFFFAOYSA-N
MW407.49 g/mol
LogP-3.08
Rot. Bonds13

About 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18308250) has the molecular formula C15H29N5O6S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
PubChem CID18308250
Molecular FormulaC15H29N5O6S
Molecular Weight407.49 g/mol
Exact Mass407.18
IUPAC Name2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C15H29N5O6S/c1-8(12(22)20-11(7-27)15(25)26)18-14(24)10(6-21)19-13(23)9(17)4-2-3-5-16/h8-11,21,27H,2-7,16-17H2,1H3,(H,18,24)(H,19,23)(H,20,22)(H,25,26)
InChIKeyCCTQPCJLFBSUPA-UHFFFAOYSA-N
XLogP-3.08
TPSA196.87 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 5-3.08
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 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18308350
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18304098
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
CID 18260691
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983
5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304375
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18302637
2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18298748
2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18222521
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18258954
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18306351
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18304102
2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18244895

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18308250) is 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is CC(NC(=O)C(CO)NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
The InChIKey is CCTQPCJLFBSUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O6S/c1-8(12(22)20-11(7-27)15(25)26)18-14(24)10(6-21)19-13(23)9(17)4-2-3-5-16/h8-11,21,27H,2-7,16-17H2,1H3,(H,18,24)(H,19,23)(H,20,22)(H,25,26).
What are the key properties of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 407.49 g/mol, XLogP of -3.08, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18308250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).