(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid

C14H19NO4 — CID 68815908

IUPAC(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCC(=O)Oc1ccccc1CN[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H19NO4/c1-9(2)13(14(17)18)15-8-11-6-4-5-7-12(11)19-10(3)16/h4-7,9,13,15H,8H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyNSYLNSLIASXKJF-ZDUSSCGKSA-N
MW265.31 g/mol
LogP1.81
Rot. Bonds6

About (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid

(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 68815908) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
PubChem CID68815908
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCC(=O)Oc1ccccc1CN[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H19NO4/c1-9(2)13(14(17)18)15-8-11-6-4-5-7-12(11)19-10(3)16/h4-7,9,13,15H,8H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyNSYLNSLIASXKJF-ZDUSSCGKSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 102535695
2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid
CID 66419829
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
2-[(2-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 54959628
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid (CID 68815908) is (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid is CC(=O)Oc1ccccc1CN[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is NSYLNSLIASXKJF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)13(14(17)18)15-8-11-6-4-5-7-12(11)19-10(3)16/h4-7,9,13,15H,8H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid?
(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68815908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).