(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid

C17H17NO4 — CID 167739374

IUPAC(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@@H](CC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C17H17NO4/c1-2-9-22-17(21)18-15(11-16(19)20)14-8-7-12-5-3-4-6-13(12)10-14/h2-8,10,15H,1,9,11H2,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyFOLBSLYZFPOEHB-HNNXBMFYSA-N
MW299.33 g/mol
LogP3.27
Rot. Bonds6

About (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid

(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 167739374) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID167739374
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@@H](CC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C17H17NO4/c1-2-9-22-17(21)18-15(11-16(19)20)14-8-7-12-5-3-4-6-13(12)10-14/h2-8,10,15H,1,9,11H2,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyFOLBSLYZFPOEHB-HNNXBMFYSA-N
XLogP3.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 52953006
ethyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 15364975
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
N-(2-amino-1-naphthalen-2-ylethyl)-2-prop-2-enylpent-4-enamide;hydrochloride
CID 120567542
(3R)-3-(phenylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid
CID 103667779
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
CID 24867814
2-trimethylsilylethyl N-[(1S)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 15421860
3-amino-N-(2-amino-1-naphthalen-2-ylethyl)propanamide
CID 122081221
N-(2-amino-1-naphthalen-2-ylethyl)-3-methylbutanamide
CID 120567667

Frequently Asked Questions

What is the IUPAC name of (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid (CID 167739374) is (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)N[C@@H](CC(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is FOLBSLYZFPOEHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-9-22-17(21)18-15(11-16(19)20)14-8-7-12-5-3-4-6-13(12)10-14/h2-8,10,15H,1,9,11H2,(H,18,21)(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid?
(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 167739374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).