2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid

C13H18N2O4 — CID 106900478

IUPAC2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCCc1ccc(CNC(=O)NC(CO)C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-2-9-3-5-10(6-4-9)7-14-13(19)15-11(8-16)12(17)18/h3-6,11,16H,2,7-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyBSEGWVGNFPJDHM-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.49
Rot. Bonds6

About 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid

2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 106900478) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID106900478
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCCc1ccc(CNC(=O)NC(CO)C(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-2-9-3-5-10(6-4-9)7-14-13(19)15-11(8-16)12(17)18/h3-6,11,16H,2,7-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyBSEGWVGNFPJDHM-UHFFFAOYSA-N
XLogP0.49
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
CID 106900412
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid
CID 106900498
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 64694950
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid
CID 61152444
2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 62533963

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (CID 106900478) is 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is CCc1ccc(CNC(=O)NC(CO)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is BSEGWVGNFPJDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-9-3-5-10(6-4-9)7-14-13(19)15-11(8-16)12(17)18/h3-6,11,16H,2,7-8H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 106900478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).