(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate

C18H19N2O4- — CID 6956485

IUPAC(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
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)/p-1/t15-/m0/s1
InChIKeyZZSVRRXTGNHXKH-HNNXBMFYSA-M
MW327.36 g/mol
LogP0.86
Rot. Bonds7

About (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate

(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6956485) has the molecular formula C18H19N2O4- and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
PubChem CID6956485
Molecular FormulaC18H19N2O4-
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
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)/p-1/t15-/m0/s1
InChIKeyZZSVRRXTGNHXKH-HNNXBMFYSA-M
XLogP0.86
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
methyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 5126515
4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61181353
benzyl N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18287386
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
CID 2016663
(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-N,4-dimethylpentanamide
CID 94178980
methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 40614014
(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 7602326
methyl 2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoate
CID 4043344
1-ethyl-3-[(2-methoxyphenyl)methyl]urea
CID 38151032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate (CID 6956485) is (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate is COc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is ZZSVRRXTGNHXKH-HNNXBMFYSA-M. 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)/p-1/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate?
(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 327.36 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6956485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).