(2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

C24H36NO7P — CID 22826620

IUPAC(2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(OP(=O)(CCCCc1ccccc1)OCC(=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C24H36NO7P/c1-18(22(27)25-15-10-14-20(25)23(28)29)32-33(30,31-17-21(26)24(2,3)4)16-9-8-13-19-11-6-5-7-12-19/h5-7,11-12,18,20H,8-10,13-17H2,1-4H3,(H,28,29)/t18?,20-,33?/m0/s1
InChIKeySMOJLRNYURHSHG-PJWFNJFXSA-N
MW481.53 g/mol
LogP4.31
Rot. Bonds12

About (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22826620) has the molecular formula C24H36NO7P and a molecular weight of 481.53 g/mol. Its IUPAC name is (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22826620
Molecular FormulaC24H36NO7P
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name(2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(OP(=O)(CCCCc1ccccc1)OCC(=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C24H36NO7P/c1-18(22(27)25-15-10-14-20(25)23(28)29)32-33(30,31-17-21(26)24(2,3)4)16-9-8-13-19-11-6-5-7-12-19/h5-7,11-12,18,20H,8-10,13-17H2,1-4H3,(H,28,29)/t18?,20-,33?/m0/s1
InChIKeySMOJLRNYURHSHG-PJWFNJFXSA-N
XLogP4.31
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid 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

(2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18633121
1-[2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14212863
(2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 88617837
(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 54268836
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356295
(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18633131
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 57264003
(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 57393223
(2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 59825302

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 22826620) is (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is CC(OP(=O)(CCCCc1ccccc1)OCC(=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SMOJLRNYURHSHG-PJWFNJFXSA-N. The full InChI is InChI=1S/C24H36NO7P/c1-18(22(27)25-15-10-14-20(25)23(28)29)32-33(30,31-17-21(26)24(2,3)4)16-9-8-13-19-11-6-5-7-12-19/h5-7,11-12,18,20H,8-10,13-17H2,1-4H3,(H,28,29)/t18?,20-,33?/m0/s1.
What are the key properties of (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 481.53 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22826620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).