(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid

C20H21NO6 — CID 91613771

IUPAC(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO6/c1-21(20(25)27-14-16-10-6-3-7-11-16)17(12-18(22)23)19(24)26-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyRAYOMGMZKBGGSZ-KRWDZBQOSA-N
MW371.39 g/mol
LogP2.84
Rot. Bonds8

About (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid

(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 91613771) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID91613771
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO6/c1-21(20(25)27-14-16-10-6-3-7-11-16)17(12-18(22)23)19(24)26-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyRAYOMGMZKBGGSZ-KRWDZBQOSA-N
XLogP2.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 19888342
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 175256757
benzyl N,N-dimethylcarbamate
CID 12963450
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid (CID 91613771) is (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid is CN(C(=O)OCc1ccccc1)[C@@H](CC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is RAYOMGMZKBGGSZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO6/c1-21(20(25)27-14-16-10-6-3-7-11-16)17(12-18(22)23)19(24)26-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 91613771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).