(2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid

C15H22N2O4 — CID 106261999

IUPAC(2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCc1ccccc1OC)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-6-12(14(18)19)17-15(20)16-10-9-11-7-4-5-8-13(11)21-2/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyBYVQDDANZLFJCP-LBPRGKRZSA-N
MW294.35 g/mol
LogP1.79
Rot. Bonds8

About (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid

(2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid (PubChem CID 106261999) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid
PubChem CID106261999
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCc1ccccc1OC)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-6-12(14(18)19)17-15(20)16-10-9-11-7-4-5-8-13(11)21-2/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyBYVQDDANZLFJCP-LBPRGKRZSA-N
XLogP1.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 113363047
2-amino-N-[2-(2-methoxyphenyl)ethyl]pentanamide
CID 113228128
(2S)-2-[2-(3-methoxyphenyl)ethylcarbamoylamino]pentanoic acid
CID 107843103
2-(2-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 61183979
1-(3-hydroxy-3-phenylpropyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 111478718
2-[2-(2-methoxyphenyl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106262032
N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119687194
(2R)-2-[(2-chloro-6-methoxyphenyl)methylcarbamoylamino]pentanoic acid
CID 107567819
(2R)-2-amino-N-[2-(2-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119270019
1-(2,6-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108868095
2-bromo-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106260338
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 110622015

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid (CID 106261999) is (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCCc1ccccc1OC)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is BYVQDDANZLFJCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-6-12(14(18)19)17-15(20)16-10-9-11-7-4-5-8-13(11)21-2/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid?
(2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 106261999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).