(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid

C22H26N2O5 — CID 22845543

IUPAC(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid
SMILESCN(CCc1ccccc1)C(=O)CN(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O5/c1-23(14-13-17-9-5-3-6-10-17)20(25)16-24(2)22(28)29-19(21(26)27)15-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyOFKLLPMSGFGZCF-IBGZPJMESA-N
MW398.46 g/mol
LogP2.45
Rot. Bonds9

About (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid

(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid (PubChem CID 22845543) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid
PubChem CID22845543
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid
SMILESCN(CCc1ccccc1)C(=O)CN(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O5/c1-23(14-13-17-9-5-3-6-10-17)20(25)16-24(2)22(28)29-19(21(26)27)15-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyOFKLLPMSGFGZCF-IBGZPJMESA-N
XLogP2.45
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate
CID 57072344
2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid
CID 19753965
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]oxy-3-phenylpropanoic acid
CID 19753755
(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638910
(2S)-2-[[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-methylcarbamoyl]oxy-3-phenylpropanoic acid
CID 18638878
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
CID 142214555
benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate
CID 18639022
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid (CID 22845543) is (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid is CN(CCc1ccccc1)C(=O)CN(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid?
The InChIKey is OFKLLPMSGFGZCF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O5/c1-23(14-13-17-9-5-3-6-10-17)20(25)16-24(2)22(28)29-19(21(26)27)15-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid?
(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 22845543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).