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

C13H18N2O4 — CID 64694950

IUPAC(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCCc1ccccc1CNC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-2-9-5-3-4-6-10(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)/t11-/m0/s1
InChIKeyRKUWIJRTSKCMME-NSHDSACASA-N
MW266.30 g/mol
LogP0.49
Rot. Bonds6

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

(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 64694950) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID64694950
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCCc1ccccc1CNC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-2-9-5-3-4-6-10(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)/t11-/m0/s1
InChIKeyRKUWIJRTSKCMME-NSHDSACASA-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-[(2-ethylphenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828101
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
2-[(2-ethylphenyl)methylcarbamoylamino]acetic acid
CID 64693284
2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 61413925
ethane;1-[(2-ethylphenyl)methyl]-3-methylurea
CID 142017164
(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
CID 64694185
(2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid
CID 62989102
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (CID 64694950) is (2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is CCc1ccccc1CNC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is RKUWIJRTSKCMME-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-9-5-3-4-6-10(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)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(2-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 (2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 64694950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).