3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid

C21H19NO4 — CID 3288957

IUPAC3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H19NO4/c23-20(24)19(22-21(25)26-14-15-6-2-1-3-7-15)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19H,13-14H2,(H,22,25)(H,23,24)
InChIKeyXBRPIBMAJOTVHG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.76
Rot. Bonds6

About 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid

3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 3288957) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID3288957
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H19NO4/c23-20(24)19(22-21(25)26-14-15-6-2-1-3-7-15)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19H,13-14H2,(H,22,25)(H,23,24)
InChIKeyXBRPIBMAJOTVHG-UHFFFAOYSA-N
XLogP3.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
3-(3-bromo-4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103923172
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 3288957) is 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is XBRPIBMAJOTVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-20(24)19(22-21(25)26-14-15-6-2-1-3-7-15)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19H,13-14H2,(H,22,25)(H,23,24).
What are the key properties of 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid?
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 3288957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).