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

C15H19NO4 — CID 119193795

IUPAC(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-4-9(2)13(15(19)20)16-14(18)12-7-5-11(6-8-12)10(3)17/h5-9,13H,4H2,1-3H3,(H,16,18)(H,19,20)/t9-,13-/m0/s1
InChIKeyDPGHHSDXUOHIMU-ZANVPECISA-N
MW277.32 g/mol
LogP2.12
Rot. Bonds6

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

(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid (PubChem CID 119193795) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
PubChem CID119193795
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-4-9(2)13(15(19)20)16-14(18)12-7-5-11(6-8-12)10(3)17/h5-9,13H,4H2,1-3H3,(H,16,18)(H,19,20)/t9-,13-/m0/s1
InChIKeyDPGHHSDXUOHIMU-ZANVPECISA-N
XLogP2.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 92943759
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
(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
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 61173952
2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid
CID 82033630
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid (CID 119193795) is (2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(C(C)=O)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is DPGHHSDXUOHIMU-ZANVPECISA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-9(2)13(15(19)20)16-14(18)12-7-5-11(6-8-12)10(3)17/h5-9,13H,4H2,1-3H3,(H,16,18)(H,19,20)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119193795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).