(3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid

C19H19NO5 — CID 173400610

IUPAC(3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid
SMILES[2H]N(C(=O)OCc1ccccc1)[C@H](C=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H19NO5/c21-12-17(16(18(22)23)11-14-7-3-1-4-8-14)20-19(24)25-13-15-9-5-2-6-10-15/h1-10,12,16-17H,11,13H2,(H,20,24)(H,22,23)/t16?,17-/m1/s1/i/hD
InChIKeyRXFFOYVVKIOXDO-WJJSNQJOSA-N
MW342.37 g/mol
LogP2.42
Rot. Bonds8

About (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid

(3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid (PubChem CID 173400610) has the molecular formula C19H19NO5 and a molecular weight of 342.37 g/mol. Its IUPAC name is (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid
PubChem CID173400610
Molecular FormulaC19H19NO5
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name(3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid
SMILES[2H]N(C(=O)OCc1ccccc1)[C@H](C=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H19NO5/c21-12-17(16(18(22)23)11-14-7-3-1-4-8-14)20-19(24)25-13-15-9-5-2-6-10-15/h1-10,12,16-17H,11,13H2,(H,20,24)(H,22,23)/t16?,17-/m1/s1/i/hD
InChIKeyRXFFOYVVKIOXDO-WJJSNQJOSA-N
XLogP2.42
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70524923
benzyl N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]-N-tritiocarbamate
CID 91116688
(3S)-4-[[(1S)-1-aminoethyl]amino]-2-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57083743
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 71433377
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
CID 143574648
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid (CID 173400610) is (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid is [2H]N(C(=O)OCc1ccccc1)[C@H](C=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid?
The InChIKey is RXFFOYVVKIOXDO-WJJSNQJOSA-N. The full InChI is InChI=1S/C19H19NO5/c21-12-17(16(18(22)23)11-14-7-3-1-4-8-14)20-19(24)25-13-15-9-5-2-6-10-15/h1-10,12,16-17H,11,13H2,(H,20,24)(H,22,23)/t16?,17-/m1/s1/i/hD.
What are the key properties of (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid?
(3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid has a molecular weight of 342.37 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-[deuterio(phenylmethoxycarbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 173400610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).