(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid

C16H17NO4 — CID 70357471

IUPAC(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid
SMILESCCNC(=O)O[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H17NO4/c1-2-17-16(20)21-14(15(18)19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,14H,2,10H2,1H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyJNTBVUVEISIHCI-AWEZNQCLSA-N
MW287.32 g/mol
LogP2.58
Rot. Bonds5

About (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid

(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid (PubChem CID 70357471) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid
PubChem CID70357471
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid
SMILESCCNC(=O)O[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H17NO4/c1-2-17-16(20)21-14(15(18)19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,14H,2,10H2,1H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyJNTBVUVEISIHCI-AWEZNQCLSA-N
XLogP2.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid
CID 100531857
naphthalen-1-ylmethyl N-ethylcarbamate
CID 139990746
2-(2-methylpropoxy)-3-naphthalen-1-ylpropanoic acid
CID 133245285
2-methoxy-3-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 106108050
3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 23049677
(2R)-2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 100531748
2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 133150211
2-(aminomethyl)-N-ethyl-3-naphthalen-1-ylpropanamide
CID 62097513
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
(2S)-3-(2-ethoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100543843
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid (CID 70357471) is (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid is CCNC(=O)O[C@@H](Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid?
The InChIKey is JNTBVUVEISIHCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-17-16(20)21-14(15(18)19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,14H,2,10H2,1H3,(H,17,20)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid?
(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 70357471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).