(4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid

C18H18N2O4 — CID 154499506

IUPAC(4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid
SMILESNC(=O)[C@H](N)CC(C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18N2O4/c19-15(17(20)22)10-14(18(23)24)16(21)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-15H,10,19H2,(H2,20,22)(H,23,24)/t14?,15-/m1/s1
InChIKeyKIPOUFNBTMCYCD-YSSOQSIOSA-N
MW326.35 g/mol
LogP1.44
Rot. Bonds7

About (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid

(4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid (PubChem CID 154499506) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid.

Molecular Properties

Compound Name(4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid
PubChem CID154499506
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid
SMILESNC(=O)[C@H](N)CC(C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18N2O4/c19-15(17(20)22)10-14(18(23)24)16(21)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-15H,10,19H2,(H2,20,22)(H,23,24)/t14?,15-/m1/s1
InChIKeyKIPOUFNBTMCYCD-YSSOQSIOSA-N
XLogP1.44
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid?
The IUPAC name of (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid (CID 154499506) is (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid.
What is the SMILES notation for (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid?
The canonical SMILES for (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid is NC(=O)[C@H](N)CC(C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid?
The InChIKey is KIPOUFNBTMCYCD-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H18N2O4/c19-15(17(20)22)10-14(18(23)24)16(21)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-15H,10,19H2,(H2,20,22)(H,23,24)/t14?,15-/m1/s1.
What are the key properties of (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid?
(4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid has a molecular weight of 326.35 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,5-diamino-5-oxo-2-(4-phenylbenzoyl)pentanoic acid is sourced from PubChem (CID 154499506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).