(3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide

C25H36NO5P — CID 101089814

IUPAC(3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
SMILESCCOP(=O)(OCC)[C@@H](CC(=O)N(Cc1ccccc1)[C@@H](CO)c1ccccc1)C(C)C
InChIInChI=1S/C25H36NO5P/c1-5-30-32(29,31-6-2)24(20(3)4)17-25(28)26(18-21-13-9-7-10-14-21)23(19-27)22-15-11-8-12-16-22/h7-16,20,23-24,27H,5-6,17-19H2,1-4H3/t23-,24-/m0/s1
InChIKeyIQMFAMKIIDOKIG-ZEQRLZLVSA-N
MW461.54 g/mol
LogP5.43
Rot. Bonds13

About (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide

(3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide (PubChem CID 101089814) has the molecular formula C25H36NO5P and a molecular weight of 461.54 g/mol. Its IUPAC name is (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
PubChem CID101089814
Molecular FormulaC25H36NO5P
Molecular Weight461.54 g/mol
Exact Mass461.23
IUPAC Name(3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
SMILESCCOP(=O)(OCC)[C@@H](CC(=O)N(Cc1ccccc1)[C@@H](CO)c1ccccc1)C(C)C
InChIInChI=1S/C25H36NO5P/c1-5-30-32(29,31-6-2)24(20(3)4)17-25(28)26(18-21-13-9-7-10-14-21)23(19-27)22-15-11-8-12-16-22/h7-16,20,23-24,27H,5-6,17-19H2,1-4H3/t23-,24-/m0/s1
InChIKeyIQMFAMKIIDOKIG-ZEQRLZLVSA-N
XLogP5.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 11748505
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-2-phenylethanol
CID 11314906
CID 136872538
CID 136872538
(E)-N-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpent-2-enamide
CID 101089812
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
(E)-2-[benzyl-[diethoxyphosphoryl(phenyl)methyl]amino]-4-phenylbut-3-enoic acid
CID 46180209
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate
CID 44668557
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
benzyl(butan-2-yl)carbamic acid
CID 18954164
N-benzyl-N-(1-hydroxy-3-methylpentan-2-yl)carbamate
CID 57368596
3-amino-N-benzyl-N-(1-cyclopropylethyl)-3-phenylpropanamide
CID 119948804

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide?
The IUPAC name of (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide (CID 101089814) is (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide.
What is the SMILES notation for (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide?
The canonical SMILES for (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide is CCOP(=O)(OCC)[C@@H](CC(=O)N(Cc1ccccc1)[C@@H](CO)c1ccccc1)C(C)C.
What is the InChIKey of (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide?
The InChIKey is IQMFAMKIIDOKIG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H36NO5P/c1-5-30-32(29,31-6-2)24(20(3)4)17-25(28)26(18-21-13-9-7-10-14-21)23(19-27)22-15-11-8-12-16-22/h7-16,20,23-24,27H,5-6,17-19H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide?
(3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide has a molecular weight of 461.54 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide is sourced from PubChem (CID 101089814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).