(3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid

C18H19NO5 — CID 90942875

IUPAC(3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)N(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H19NO5/c20-12-17(11-18(21)22)19(23-13-15-7-3-1-4-8-15)24-14-16-9-5-2-6-10-16/h1-10,12,17H,11,13-14H2,(H,21,22)/t17-/m0/s1
InChIKeyQWRALEBPUWFDGI-KRWDZBQOSA-N
MW329.35 g/mol
LogP2.59
Rot. Bonds10

About (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid

(3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid (PubChem CID 90942875) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid
PubChem CID90942875
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)N(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H19NO5/c20-12-17(11-18(21)22)19(23-13-15-7-3-1-4-8-15)24-14-16-9-5-2-6-10-16/h1-10,12,17H,11,13-14H2,(H,21,22)/t17-/m0/s1
InChIKeyQWRALEBPUWFDGI-KRWDZBQOSA-N
XLogP2.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 57320491
3-[benzyl(ethyl)amino]-4-oxobutanoic acid
CID 142656024
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
3-formamido-3-phenylmethoxypropanoic acid
CID 87105674
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
(2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid
CID 87925477
3-[N-(benzenesulfonyl)-2-hydroxyanilino]-4-oxobutanoic acid
CID 57226078
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736
N-methyl-N-phenylmethoxyformamide
CID 57089495
(2S)-2-(dibenzylamino)-3-phenylmethoxypropanal
CID 11783340
2-[[formyl(phenylmethoxy)amino]methyl]-4-methylpentanoic acid
CID 19367512

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid (CID 90942875) is (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)N(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid?
The InChIKey is QWRALEBPUWFDGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO5/c20-12-17(11-18(21)22)19(23-13-15-7-3-1-4-8-15)24-14-16-9-5-2-6-10-16/h1-10,12,17H,11,13-14H2,(H,21,22)/t17-/m0/s1.
What are the key properties of (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid?
(3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid is sourced from PubChem (CID 90942875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).