(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid

C16H23NO3 — CID 51541225

IUPAC(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-5-11(4)14(16(19)20)17-15(18)13-8-6-12(7-9-13)10(2)3/h6-11,14H,5H2,1-4H3,(H,17,18)(H,19,20)/t11-,14+/m0/s1
InChIKeyQLMZAXJHMMUOFZ-SMDDNHRTSA-N
MW277.36 g/mol
LogP3.04
Rot. Bonds6

About (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid

(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid (PubChem CID 51541225) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
PubChem CID51541225
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-5-11(4)14(16(19)20)17-15(18)13-8-6-12(7-9-13)10(2)3/h6-11,14H,5H2,1-4H3,(H,17,18)(H,19,20)/t11-,14+/m0/s1
InChIKeyQLMZAXJHMMUOFZ-SMDDNHRTSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
3-methyl-2-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 43092234
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 92943759
(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 61173952
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid
CID 82033630
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid?
The IUPAC name of (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid (CID 51541225) is (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid is CC[C@H](C)[C@@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid?
The InChIKey is QLMZAXJHMMUOFZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-11(4)14(16(19)20)17-15(18)13-8-6-12(7-9-13)10(2)3/h6-11,14H,5H2,1-4H3,(H,17,18)(H,19,20)/t11-,14+/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid?
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 51541225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).