(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid

C17H23NO4 — CID 92925778

IUPAC(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-4-12(3)16(17(21)22)18-15(20)10-9-14(19)13-7-5-11(2)6-8-13/h5-8,12,16H,4,9-10H2,1-3H3,(H,18,20)(H,21,22)/t12-,16-/m0/s1
InChIKeyFARCEBHGMGTCFV-LRDDRELGSA-N
MW305.37 g/mol
LogP2.57
Rot. Bonds8

About (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid (PubChem CID 92925778) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid
PubChem CID92925778
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-4-12(3)16(17(21)22)18-15(20)10-9-14(19)13-7-5-11(2)6-8-13/h5-8,12,16H,4,9-10H2,1-3H3,(H,18,20)(H,21,22)/t12-,16-/m0/s1
InChIKeyFARCEBHGMGTCFV-LRDDRELGSA-N
XLogP2.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
(2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 7832306
2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide
CID 78773233
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
N-[1-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108796278
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
N-[(2R,3S)-3-methyl-1-(4-methylphenyl)-1-oxopentan-2-yl]acetamide
CID 11053976
N-[(2S,3S)-3-methyl-1-(4-methylphenyl)-1-oxopentan-2-yl]acetamide
CID 100938187
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 108795992
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid (CID 92925778) is (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid?
The InChIKey is FARCEBHGMGTCFV-LRDDRELGSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-12(3)16(17(21)22)18-15(20)10-9-14(19)13-7-5-11(2)6-8-13/h5-8,12,16H,4,9-10H2,1-3H3,(H,18,20)(H,21,22)/t12-,16-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid is sourced from PubChem (CID 92925778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).