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

C18H20N2O4 — CID 664204

IUPAC(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid
SMILESCOc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O4/c1-24-16-10-6-5-9-14(16)12-19-18(23)20-15(17(21)22)11-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t15-/m0/s1
InChIKeyZZSVRRXTGNHXKH-HNNXBMFYSA-N
MW328.37 g/mol
LogP2.19
Rot. Bonds7

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

(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid (PubChem CID 664204) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid
PubChem CID664204
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid
SMILESCOc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O4/c1-24-16-10-6-5-9-14(16)12-19-18(23)20-15(17(21)22)11-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t15-/m0/s1
InChIKeyZZSVRRXTGNHXKH-HNNXBMFYSA-N
XLogP2.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(4-methoxyphenyl)propanoic Acid
CID 3394278
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 795920
N-[(4-methoxyphenyl)acetyl]glycylphenylalanine
CID 3737524
(S)-2-[3-(3-Methoxy-benzyl)-ureido]-propionic acid
CID 5423222
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
beta-[(Cyclohexylcarbonyl)amino]-4-methoxybenzenepropanoic acid
CID 3239143
(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854688
2-[(4-Methoxyphenyl)methoxycarbonylamino]-2-phenylacetic acid
CID 3808153
(S)-3-(2''-Methoxy-biphenyl-4-yl)-2-[(pyrrolidine-1-carbonyl)-amino]-propionic acid
CID 9799402
(S)-3-(2''-Methoxy-biphenyl-4-yl)-2-[((S)-pyrrolidine-2-carbonyl)-amino]-propionic acid
CID 20687535
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25160196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid (CID 664204) is (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid is COc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
The InChIKey is ZZSVRRXTGNHXKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-24-16-10-6-5-9-14(16)12-19-18(23)20-15(17(21)22)11-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 664204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).