(3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide

C20H24N3O5P — CID 11395954

IUPAC(3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide
SMILESNC(=O)C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H24N3O5P/c21-17(14-18(22)24)20(25)23-13-7-12-19(23)29(26,27-15-8-3-1-4-9-15)28-16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14,21H2,(H2,22,24)/t17-,19+/m0/s1
InChIKeyJMVFRBIAXHMBPB-PKOBYXMFSA-N
MW417.40 g/mol
LogP2.49
Rot. Bonds8

About (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide

(3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 11395954) has the molecular formula C20H24N3O5P and a molecular weight of 417.40 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide
PubChem CID11395954
Molecular FormulaC20H24N3O5P
Molecular Weight417.40 g/mol
Exact Mass417.15
IUPAC Name(3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide
SMILESNC(=O)C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H24N3O5P/c21-17(14-18(22)24)20(25)23-13-7-12-19(23)29(26,27-15-8-3-1-4-9-15)28-16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14,21H2,(H2,22,24)/t17-,19+/m0/s1
InChIKeyJMVFRBIAXHMBPB-PKOBYXMFSA-N
XLogP2.49
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)propan-1-one
CID 19431376
2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one
CID 85115600
(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one
CID 10052311
(4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide
CID 87891244
(4S)-4-amino-5-(3-diphenoxyphosphoryl-1,2-oxazolidin-2-yl)-5-oxopentanamide
CID 87891661
3-amino-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanoic acid
CID 64897035
3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 60947054
benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 10438404
3-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 107218030
benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 142064763
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
1-(2,4-diamino-4-oxobutanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60954201

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide?
The IUPAC name of (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide (CID 11395954) is (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide?
The canonical SMILES for (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide is NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide?
The InChIKey is JMVFRBIAXHMBPB-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H24N3O5P/c21-17(14-18(22)24)20(25)23-13-7-12-19(23)29(26,27-15-8-3-1-4-9-15)28-16-10-5-2-6-11-16/h1-6,8-11,17,19H,7,12-14,21H2,(H2,22,24)/t17-,19+/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide?
(3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 417.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 11395954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).