(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid

C12H16N2O4 — CID 78972422

IUPAC(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
SMILESCCOc1cccc(NC(=O)N[C@H](C)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-3-18-10-6-4-5-9(7-10)14-12(17)13-8(2)11(15)16/h4-8H,3H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m1/s1
InChIKeyCVTDFSYQACOXES-MRVPVSSYSA-N
MW252.27 g/mol
LogP1.68
Rot. Bonds5

About (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid

(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid (PubChem CID 78972422) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
PubChem CID78972422
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
SMILESCCOc1cccc(NC(=O)N[C@H](C)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-3-18-10-6-4-5-9(7-10)14-12(17)13-8(2)11(15)16/h4-8H,3H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m1/s1
InChIKeyCVTDFSYQACOXES-MRVPVSSYSA-N
XLogP1.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 54967557
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187
5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686439
2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
CID 61188461
1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea
CID 124885324
1-(3-ethoxyphenyl)-3-(3-hydroxypropyl)urea
CID 110896937
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
CID 54964892
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
1-(3-ethoxyphenyl)-3-(4-ethylphenyl)urea
CID 11536518
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
1-(3-ethoxyphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid (CID 78972422) is (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid is CCOc1cccc(NC(=O)N[C@H](C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is CVTDFSYQACOXES-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-18-10-6-4-5-9(7-10)14-12(17)13-8(2)11(15)16/h4-8H,3H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid?
(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 78972422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).