(2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid

C16H23NO3 — CID 94860689

IUPAC(2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1c(C)c(C)c(C)c(C)c1C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-8-9(2)11(4)14(12(5)10(8)3)7-15(16(19)20)17-13(6)18/h15H,7H2,1-6H3,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyYXLCPCHPOIUGJD-HNNXBMFYSA-N
MW277.36 g/mol
LogP2.36
Rot. Bonds4

About (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid

(2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid (PubChem CID 94860689) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid
PubChem CID94860689
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1c(C)c(C)c(C)c(C)c1C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-8-9(2)11(4)14(12(5)10(8)3)7-15(16(19)20)17-13(6)18/h15H,7H2,1-6H3,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyYXLCPCHPOIUGJD-HNNXBMFYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
CID 54847012
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid (CID 94860689) is (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid is CC(=O)N[C@@H](Cc1c(C)c(C)c(C)c(C)c1C)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid?
The InChIKey is YXLCPCHPOIUGJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-8-9(2)11(4)14(12(5)10(8)3)7-15(16(19)20)17-13(6)18/h15H,7H2,1-6H3,(H,17,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid?
(2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid is sourced from PubChem (CID 94860689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).