2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid

C18H17NO5 — CID 142000336

IUPAC2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid
SMILESO=CN(CC(Cc1ccccc1)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c20-13-19(24-18(23)15-9-5-2-6-10-15)12-16(17(21)22)11-14-7-3-1-4-8-14/h1-10,13,16H,11-12H2,(H,21,22)
InChIKeySLYXRDVZNBNKNR-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.16
Rot. Bonds8

About 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid

2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid (PubChem CID 142000336) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid
PubChem CID142000336
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid
SMILESO=CN(CC(Cc1ccccc1)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c20-13-19(24-18(23)15-9-5-2-6-10-15)12-16(17(21)22)11-14-7-3-1-4-8-14/h1-10,13,16H,11-12H2,(H,21,22)
InChIKeySLYXRDVZNBNKNR-UHFFFAOYSA-N
XLogP2.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-benzyl-3-[formyl(phenylmethoxy)amino]propanoic acid;2-benzyl-4-phenylbutanoic acid;nitroxyl
CID 167543833
(2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid
CID 165152538
2-[[formyl(phenylmethoxy)amino]methyl]-4-methylpentanoic acid
CID 19367512
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
2-benzyl-3-[formyl(hydroxy)amino]propanamide
CID 87592529
(2S)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54496020
2-benzyl-5-[formyl(methyl)amino]pentanoic acid
CID 155381184
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-iodopropanoic acid
CID 1542
benzoyloxy(benzyl)carbamic acid
CID 88793521
(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624

Frequently Asked Questions

What is the IUPAC name of 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid (CID 142000336) is 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid is O=CN(CC(Cc1ccccc1)C(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid?
The InChIKey is SLYXRDVZNBNKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-13-19(24-18(23)15-9-5-2-6-10-15)12-16(17(21)22)11-14-7-3-1-4-8-14/h1-10,13,16H,11-12H2,(H,21,22).
What are the key properties of 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid?
2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzoyloxy(formyl)amino]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 142000336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).