(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid

C17H14N2O4 — CID 139968556

IUPAC(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid
SMILESN#Cc1ccc(C[C@H](N)C(=O)O)cc1OC(=O)c1ccccc1
InChIInChI=1S/C17H14N2O4/c18-10-13-7-6-11(8-14(19)16(20)21)9-15(13)23-17(22)12-4-2-1-3-5-12/h1-7,9,14H,8,19H2,(H,20,21)/t14-/m0/s1
InChIKeyRSWMRZDCDDCNDB-AWEZNQCLSA-N
MW310.31 g/mol
LogP1.73
Rot. Bonds5

About (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid

(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid (PubChem CID 139968556) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid
PubChem CID139968556
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid
SMILESN#Cc1ccc(C[C@H](N)C(=O)O)cc1OC(=O)c1ccccc1
InChIInChI=1S/C17H14N2O4/c18-10-13-7-6-11(8-14(19)16(20)21)9-15(13)23-17(22)12-4-2-1-3-5-12/h1-7,9,14H,8,19H2,(H,20,21)/t14-/m0/s1
InChIKeyRSWMRZDCDDCNDB-AWEZNQCLSA-N
XLogP1.73
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
CID 129164688
2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid
CID 88907997
CID 70476310
CID 70476310
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid (CID 139968556) is (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid is N#Cc1ccc(C[C@H](N)C(=O)O)cc1OC(=O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid?
The InChIKey is RSWMRZDCDDCNDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N2O4/c18-10-13-7-6-11(8-14(19)16(20)21)9-15(13)23-17(22)12-4-2-1-3-5-12/h1-7,9,14H,8,19H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid?
(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid is sourced from PubChem (CID 139968556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).