(2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid

C12H16N2O3 — CID 5389730

IUPAC(2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid
SMILESCCc1ccccc1NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-3-9-6-4-5-7-10(9)14-12(17)13-8(2)11(15)16/h4-8H,3H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyXXBHNGKMIKEUHN-QMMMGPOBSA-N
MW236.27 g/mol
LogP1.84
Rot. Bonds4

About (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid

(2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid (PubChem CID 5389730) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid
PubChem CID5389730
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid
SMILESCCc1ccccc1NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-3-9-6-4-5-7-10(9)14-12(17)13-8(2)11(15)16/h4-8H,3H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyXXBHNGKMIKEUHN-QMMMGPOBSA-N
XLogP1.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-Ethyl-6-methylphenyl)-L-alanine
CID 12785745
[(Anilinocarbonyl)amino]acetic acid
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CID 853789
1-Propyl-3-(O-tolyl)urea
CID 572221
N-{[4-(2-tert-Butylphenyl)piperazin-1-yl]carbonyl}glycine
CID 46931248
(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 939456
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-4-methyl-pentanoic acid
CID 945244
(S)-2-[3-(4-Butyl-phenyl)-ureido]-propionic acid
CID 2033300
3-[Benzyl(4-toluidinocarbonyl)amino]propanoic acid
CID 2812715
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16681779
(S)-2-[3-(4-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16682293
1-Butyl-3-(2-ethylphenyl)urea
CID 295052

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid (CID 5389730) is (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid is CCc1ccccc1NC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid?
The InChIKey is XXBHNGKMIKEUHN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-9-6-4-5-7-10(9)14-12(17)13-8(2)11(15)16/h4-8H,3H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid?
(2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 5389730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).