(2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid

C17H18N2O4 — CID 664188

IUPAC(2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCOc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18N2O4/c1-23-14-9-5-8-13(11-14)18-17(22)19-15(16(20)21)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1
InChIKeyKGFAURXICLHXSM-HNNXBMFYSA-N
MW314.34 g/mol
LogP2.51
Rot. Bonds6

About (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 664188) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID664188
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCOc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18N2O4/c1-23-14-9-5-8-13(11-14)18-17(22)19-15(16(20)21)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1
InChIKeyKGFAURXICLHXSM-HNNXBMFYSA-N
XLogP2.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635917
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluoro-3-hydroxyphenyl)urea
CID 122583049
1-(M-Anisyl)-3-benzylurea
CID 2822865
RP-72540
CID 9849490
2-((S)-2-{(S)-2-[3-(4-Methoxy-phenyl)-ureido]-4-methylsulfanyl-butyrylamino}-4-methyl-pentanoylamino)-3-phenyl-propionic acid
CID 44263999
1-(2,5-dimethoxyphenyl)-3-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]urea
CID 1884528
Propionic acid, 3-(4-cyclopentyloxyphenyl)-3-(3-phenylureido)-
CID 4917149
3-[3-({(3-Methoxy-phenyl)-[(methyl-phenyl-carbamoyl)-methyl]-carbamoyl}-methyl)-ureido]-benzoic acid
CID 15670985
(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266911
2-[(4-Chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 124092285
(S)-2-[3-(4-Ethoxy-phenyl)-ureido]-3-phenyl-propionic acid
CID 945042
(2S,3R)-methyl 2-(3-(3-methoxyphenyl)ureido)-3-methylpentanoate
CID 663653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid (CID 664188) is (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid is COc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is KGFAURXICLHXSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-14-9-5-8-13(11-14)18-17(22)19-15(16(20)21)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 664188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).