3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid

C18H19NO4 — CID 15279697

IUPAC3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-19(18(22)23-13-14-8-4-2-5-9-14)16(12-17(20)21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,20,21)
InChIKeySTVYPFPEOZIGQB-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.47
Rot. Bonds6

About 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid

3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 15279697) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID15279697
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-19(18(22)23-13-14-8-4-2-5-9-14)16(12-17(20)21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,20,21)
InChIKeySTVYPFPEOZIGQB-UHFFFAOYSA-N
XLogP3.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyloxycarbonyl-L-phenylalanine
CID 70878
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
(R)-(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 87183
(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 98996
benzyl 6-benzyl-2-hydroxy-5-oxo-5,6-dihydropyridine-1(2H)-carboxylate
CID 44413569
4-(4-Methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid
CID 5461589
3-{[(Benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
CID 304273
3-{[(Benzyloxy)carbonyl]amino}-3-(4-bromophenyl)propanoic acid
CID 2766035
6-(4-Methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
CID 5461618
(3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid
CID 688307
4-(1-((Benzyloxy)carbonyl)piperidin-4-YL)butanoic acid
CID 15512317

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid (CID 15279697) is 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid is CN(C(=O)OCc1ccccc1)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is STVYPFPEOZIGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19(18(22)23-13-14-8-4-2-5-9-14)16(12-17(20)21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,20,21).
What are the key properties of 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15279697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).