2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl

C35H38N2O7 — CID 167543833

IUPAC2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl
SMILESN=O.O=C(O)C(CCc1ccccc1)Cc1ccccc1.O=CN(CC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H19NO4.C17H18O2.HNO/c20-14-19(23-13-16-9-5-2-6-10-16)12-17(18(21)22)11-15-7-3-1-4-8-15;18-17(19)16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14;1-2/h1-10,14,17H,11-13H2,(H,21,22);1-10,16H,11-13H2,(H,18,19);1H
InChIKeyBNPPPKKJFAQJFR-UHFFFAOYSA-N
MW598.70 g/mol
LogP6.41
Rot. Bonds15

About 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl

2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl (PubChem CID 167543833) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl.

Molecular Properties

Compound Name2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl
PubChem CID167543833
Molecular FormulaC35H38N2O7
Molecular Weight598.70 g/mol
Exact Mass598.27
IUPAC Name2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl
SMILESN=O.O=C(O)C(CCc1ccccc1)Cc1ccccc1.O=CN(CC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H19NO4.C17H18O2.HNO/c20-14-19(23-13-16-9-5-2-6-10-16)12-17(18(21)22)11-15-7-3-1-4-8-15;18-17(19)16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14;1-2/h1-10,14,17H,11-13H2,(H,21,22);1-10,16H,11-13H2,(H,18,19);1H
InChIKeyBNPPPKKJFAQJFR-UHFFFAOYSA-N
XLogP6.41
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
2-[[formyl(phenylmethoxy)amino]methyl]-4-methylpentanoic acid
CID 19367512
2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid
CID 142000336
N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 122698986
4-[formyl(phenylmethoxy)amino]-2-hydroxybutanoic acid
CID 21475226
3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoic acid
CID 123848169
2-benzyl-N-(2-oxoethyl)-4-phenylbutanamide
CID 174934239
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
(2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate
CID 22096238
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide
CID 118225964
2-benzyl-5-[formyl(methyl)amino]pentanoic acid
CID 155381184

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl?
The IUPAC name of 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl (CID 167543833) is 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl.
What is the SMILES notation for 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl?
The canonical SMILES for 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl is N=O.O=C(O)C(CCc1ccccc1)Cc1ccccc1.O=CN(CC(Cc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl?
The InChIKey is BNPPPKKJFAQJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4.C17H18O2.HNO/c20-14-19(23-13-16-9-5-2-6-10-16)12-17(18(21)22)11-15-7-3-1-4-8-15;18-17(19)16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14;1-2/h1-10,14,17H,11-13H2,(H,21,22);1-10,16H,11-13H2,(H,18,19);1H.
What are the key properties of 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl?
2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl has a molecular weight of 598.70 g/mol, XLogP of 6.41, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl is sourced from PubChem (CID 167543833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).