(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid

C16H22N2O4 — CID 92943759

IUPAC(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(CNC(C)=O)cc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-10(2)14(16(21)22)18-15(20)13-7-5-12(6-8-13)9-17-11(3)19/h5-8,10,14H,4,9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10-,14-/m0/s1
InChIKeyPWUIHYNKPDFNAR-HZMBPMFUSA-N
MW306.36 g/mol
LogP1.55
Rot. Bonds7

About (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid (PubChem CID 92943759) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
PubChem CID92943759
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(CNC(C)=O)cc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-10(2)14(16(21)22)18-15(20)13-7-5-12(6-8-13)9-17-11(3)19/h5-8,10,14H,4,9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10-,14-/m0/s1
InChIKeyPWUIHYNKPDFNAR-HZMBPMFUSA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid
CID 82033630
(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
3-methyl-2-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 43092234
4-(acetamidomethyl)-N-(1,1-diphenylpropan-2-yl)benzamide
CID 134054915
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 51143908
4-(acetamidomethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79252904
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
4-(acetamidomethyl)-N-ethylbenzamide
CID 20648409
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid (CID 92943759) is (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(CNC(C)=O)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is PWUIHYNKPDFNAR-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-10(2)14(16(21)22)18-15(20)13-7-5-12(6-8-13)9-17-11(3)19/h5-8,10,14H,4,9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 92943759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).