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

C20H22N2O4 — CID 120517451

IUPAC(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-3-13(2)17(20(25)26)22-19(24)15-11-9-14(10-12-15)18(23)21-16-7-5-4-6-8-16/h4-13,17H,3H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-,17-/m0/s1
InChIKeyIAPBSFWYAQIJIV-GUYCJALGSA-N
MW354.41 g/mol
LogP3.17
Rot. Bonds7

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

(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid (PubChem CID 120517451) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
PubChem CID120517451
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-3-13(2)17(20(25)26)22-19(24)15-11-9-14(10-12-15)18(23)21-16-7-5-4-6-8-16/h4-13,17H,3H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-,17-/m0/s1
InChIKeyIAPBSFWYAQIJIV-GUYCJALGSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
3-methyl-2-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 43092234
(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
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
(2S,3S)-3-methyl-2-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]pentanoic acid
CID 119194021
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]benzamide
CID 39953572

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid (CID 120517451) is (2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid?
The InChIKey is IAPBSFWYAQIJIV-GUYCJALGSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-13(2)17(20(25)26)22-19(24)15-11-9-14(10-12-15)18(23)21-16-7-5-4-6-8-16/h4-13,17H,3H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-,17-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.17, 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-(phenylcarbamoyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 120517451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).