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

C18H24N2O4 — CID 119194021

IUPAC(2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)C2CC2C)cc1)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-4-10(2)15(18(23)24)20-16(21)12-5-7-13(8-6-12)19-17(22)14-9-11(14)3/h5-8,10-11,14-15H,4,9H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t10-,11?,14?,15-/m0/s1
InChIKeyPMMMCVDKWRIVER-RBJWDRSHSA-N
MW332.40 g/mol
LogP2.51
Rot. Bonds7

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

(2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid (PubChem CID 119194021) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid
PubChem CID119194021
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)C2CC2C)cc1)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-4-10(2)15(18(23)24)20-16(21)12-5-7-13(8-6-12)19-17(22)14-9-11(14)3/h5-8,10-11,14-15H,4,9H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t10-,11?,14?,15-/m0/s1
InChIKeyPMMMCVDKWRIVER-RBJWDRSHSA-N
XLogP2.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
4-methoxy-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]butanoic acid
CID 120702208
N-[(2S,3S)-3-hydroxy-4-phenylbutan-2-yl]-4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 124777410
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
4-[(2-methylcyclopropanecarbonyl)amino]-N-(4-methyl-4-phenylpentan-2-yl)benzamide
CID 60591962
3-methyl-2-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 43092234
(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 124684005
N-[1-(2,6-difluorophenyl)propan-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55877687
N-(2-methoxyethyl)-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46430343
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid (CID 119194021) is (2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)C2CC2C)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid?
The InChIKey is PMMMCVDKWRIVER-RBJWDRSHSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-10(2)15(18(23)24)20-16(21)12-5-7-13(8-6-12)19-17(22)14-9-11(14)3/h5-8,10-11,14-15H,4,9H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t10-,11?,14?,15-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.51, 7 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-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119194021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).