(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

C17H34N4O4 — CID 100934427

IUPAC(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIInChI=1S/C17H34N4O4/c1-5-11(4)14(17(24)25)21-16(23)13(10(2)3)20-15(22)12(19)8-6-7-9-18/h10-14H,5-9,18-19H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t11-,12-,13-,14-/m0/s1
InChIKeyRPWQJSBMXJSCPD-XUXIUFHCSA-N
MW358.48 g/mol
LogP0.20
Rot. Bonds12

About (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 100934427) has the molecular formula C17H34N4O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID100934427
Molecular FormulaC17H34N4O4
Molecular Weight358.48 g/mol
Exact Mass358.26
IUPAC Name(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIInChI=1S/C17H34N4O4/c1-5-11(4)14(17(24)25)21-16(23)13(10(2)3)20-15(22)12(19)8-6-7-9-18/h10-14H,5-9,18-19H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t11-,12-,13-,14-/m0/s1
InChIKeyRPWQJSBMXJSCPD-XUXIUFHCSA-N
XLogP0.20
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic 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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18310031
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18310022
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18308973
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 54521285
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18306257
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 145456768
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18259262
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18306087
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride
CID 140776126
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18306078
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18306455

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 100934427) is (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is RPWQJSBMXJSCPD-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H34N4O4/c1-5-11(4)14(17(24)25)21-16(23)13(10(2)3)20-15(22)12(19)8-6-7-9-18/h10-14H,5-9,18-19H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 358.48 g/mol, XLogP of 0.20, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 100934427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).