(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid

C19H28N2O4 — CID 119194180

IUPAC(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)CC(C)C)c(C)c1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-6-12(4)17(19(24)25)21-18(23)14-7-8-15(13(5)10-14)20-16(22)9-11(2)3/h7-8,10-12,17H,6,9H2,1-5H3,(H,20,22)(H,21,23)(H,24,25)/t12-,17-/m0/s1
InChIKeyPXTZOYLKHUXUOI-SJCJKPOMSA-N
MW348.44 g/mol
LogP3.21
Rot. Bonds8

About (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid (PubChem CID 119194180) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
PubChem CID119194180
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)CC(C)C)c(C)c1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-6-12(4)17(19(24)25)21-18(23)14-7-8-15(13(5)10-14)20-16(22)9-11(2)3/h7-8,10-12,17H,6,9H2,1-5H3,(H,20,22)(H,21,23)(H,24,25)/t12-,17-/m0/s1
InChIKeyPXTZOYLKHUXUOI-SJCJKPOMSA-N
XLogP3.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic 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

(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 62871543
(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
CID 120686080
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
CID 119220067
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168800

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid (CID 119194180) is (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)CC(C)C)c(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid?
The InChIKey is PXTZOYLKHUXUOI-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-6-12(4)17(19(24)25)21-18(23)14-7-8-15(13(5)10-14)20-16(22)9-11(2)3/h7-8,10-12,17H,6,9H2,1-5H3,(H,20,22)(H,21,23)(H,24,25)/t12-,17-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119194180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).