(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid

C16H23NO4 — CID 120686080

IUPAC(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C)c(OC)c(C)c1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-6-9(2)13(16(19)20)17-15(18)12-7-10(3)14(21-5)11(4)8-12/h7-9,13H,6H2,1-5H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1
InChIKeyXNVMKSZLJLCTBD-ZANVPECISA-N
MW293.36 g/mol
LogP2.54
Rot. Bonds6

About (2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid (PubChem CID 120686080) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
PubChem CID120686080
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C)c(OC)c(C)c1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-6-9(2)13(16(19)20)17-15(18)12-7-10(3)14(21-5)11(4)8-12/h7-9,13H,6H2,1-5H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1
InChIKeyXNVMKSZLJLCTBD-ZANVPECISA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylpentanoate
CID 90694166
(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 119194180
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid
CID 119193825
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
4-methoxy-3,5-dimethyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]benzamide
CID 143001988

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid (CID 120686080) is (2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc(C)c(OC)c(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is XNVMKSZLJLCTBD-ZANVPECISA-N. The full InChI is InChI=1S/C16H23NO4/c1-6-9(2)13(16(19)20)17-15(18)12-7-10(3)14(21-5)11(4)8-12/h7-9,13H,6H2,1-5H3,(H,17,18)(H,19,20)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.54, 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-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 120686080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).