2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid

C20H24N2O5 — CID 4679001

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(CCNC(=O)NC(Cc2ccccc2)C(=O)O)cc1OC
InChIInChI=1S/C20H24N2O5/c1-26-17-9-8-15(13-18(17)27-2)10-11-21-20(25)22-16(19(23)24)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyPNGVGAQFSRMSBF-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.24
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid

2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid (PubChem CID 4679001) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
PubChem CID4679001
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(CCNC(=O)NC(Cc2ccccc2)C(=O)O)cc1OC
InChIInChI=1S/C20H24N2O5/c1-26-17-9-8-15(13-18(17)27-2)10-11-21-20(25)22-16(19(23)24)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyPNGVGAQFSRMSBF-UHFFFAOYSA-N
XLogP2.24
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(phenylcarbamoylamino)propanamide
CID 42704104
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42704114
1-benzhydryl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 41327613
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42924612
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid (CID 4679001) is 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid is COc1ccc(CCNC(=O)NC(Cc2ccccc2)C(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid?
The InChIKey is PNGVGAQFSRMSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-26-17-9-8-15(13-18(17)27-2)10-11-21-20(25)22-16(19(23)24)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3,(H,23,24)(H2,21,22,25).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid?
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid has a molecular weight of 372.42 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4679001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).