(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid

C14H19NO4 — CID 6710868

IUPAC(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OC(C)C)cc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)19-12-6-4-11(5-7-12)8-13(14(17)18)15-10(3)16/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeySQJBTJQZZIXECF-ZDUSSCGKSA-N
MW265.31 g/mol
LogP1.61
Rot. Bonds6

About (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid

(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 6710868) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
PubChem CID6710868
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OC(C)C)cc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)19-12-6-4-11(5-7-12)8-13(14(17)18)15-10(3)16/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeySQJBTJQZZIXECF-ZDUSSCGKSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
CID 154730946
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid
CID 67949353
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
CID 89387929
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid (CID 6710868) is (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid is CC(=O)N[C@@H](Cc1ccc(OC(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is SQJBTJQZZIXECF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)19-12-6-4-11(5-7-12)8-13(14(17)18)15-10(3)16/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid?
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 6710868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).