(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid

C13H18N2O3 — CID 114189010

IUPAC(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid
SMILESCCc1cc(NC(=O)N[C@H](C)C(=O)O)ccc1C
InChIInChI=1S/C13H18N2O3/c1-4-10-7-11(6-5-8(10)2)15-13(18)14-9(3)12(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-/m1/s1
InChIKeyLJQWEFSSGWBOCM-SECBINFHSA-N
MW250.30 g/mol
LogP2.15
Rot. Bonds4

About (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid

(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid (PubChem CID 114189010) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid
PubChem CID114189010
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid
SMILESCCc1cc(NC(=O)N[C@H](C)C(=O)O)ccc1C
InChIInChI=1S/C13H18N2O3/c1-4-10-7-11(6-5-8(10)2)15-13(18)14-9(3)12(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-/m1/s1
InChIKeyLJQWEFSSGWBOCM-SECBINFHSA-N
XLogP2.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
2-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 4026936
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187
1-(3,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890307
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
2-[(3-ethyl-4-methylphenyl)carbamoylamino]oxyacetic acid
CID 114250438
3-amino-N-(3-ethyl-4-methylphenyl)butanamide
CID 120874215
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
2-(quinoxalin-6-ylcarbamoylamino)propanoic acid
CID 4974593
(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 78972422
2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 54967557

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid (CID 114189010) is (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid is CCc1cc(NC(=O)N[C@H](C)C(=O)O)ccc1C.
What is the InChIKey of (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid?
The InChIKey is LJQWEFSSGWBOCM-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-10-7-11(6-5-8(10)2)15-13(18)14-9(3)12(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid?
(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 114189010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).