2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid

C18H35N5O6 — CID 18305886

IUPAC2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H35N5O6/c1-4-10(2)14(23-16(26)12(20)7-5-6-8-19)17(27)21-11(3)15(25)22-13(9-24)18(28)29/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)
InChIKeySORKMNLKWOWLAX-UHFFFAOYSA-N
MW417.51 g/mol
LogP-1.96
Rot. Bonds14

About 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid

2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid (PubChem CID 18305886) has the molecular formula C18H35N5O6 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
PubChem CID18305886
Molecular FormulaC18H35N5O6
Molecular Weight417.51 g/mol
Exact Mass417.26
IUPAC Name2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H35N5O6/c1-4-10(2)14(23-16(26)12(20)7-5-6-8-19)17(27)21-11(3)15(25)22-13(9-24)18(28)29/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29)
InChIKeySORKMNLKWOWLAX-UHFFFAOYSA-N
XLogP-1.96
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 5-1.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic 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

(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 51002408
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylpentanoyl]amino]butanedioic acid
CID 18302508
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18306202
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-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18304078
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18306052
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 145456768
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18310022
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18305270
6-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid
CID 18240711
(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 102411530

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid (CID 18305886) is 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid is CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?
The InChIKey is SORKMNLKWOWLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O6/c1-4-10(2)14(23-16(26)12(20)7-5-6-8-19)17(27)21-11(3)15(25)22-13(9-24)18(28)29/h10-14,24H,4-9,19-20H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,28,29).
What are the key properties of 2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?
2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 417.51 g/mol, XLogP of -1.96, 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-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18305886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).