(2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C21H26N2O4P+ — CID 56617842

IUPAC(2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@H](NP(=O)(c1ccccc1)c1ccccc1)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C21H25N2O4P/c1-16-10-9-15-23(16,21(25)26)20(24)17(2)22-28(27,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,16-17H,9-10,15H2,1-2H3,(H-,22,25,26,27)/p+1/t16-,17+,23?/m1/s1
InChIKeyNAMDFCSOOMRJLL-RQJVYDMZSA-O
MW401.42 g/mol
LogP3.10
Rot. Bonds5

About (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56617842) has the molecular formula C21H26N2O4P+ and a molecular weight of 401.42 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56617842
Molecular FormulaC21H26N2O4P+
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name(2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@H](NP(=O)(c1ccccc1)c1ccccc1)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C21H25N2O4P/c1-16-10-9-15-23(16,21(25)26)20(24)17(2)22-28(27,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,16-17H,9-10,15H2,1-2H3,(H-,22,25,26,27)/p+1/t16-,17+,23?/m1/s1
InChIKeyNAMDFCSOOMRJLL-RQJVYDMZSA-O
XLogP3.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-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

(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 91805895
(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57051574
(2R)-1-[(2S)-3-chloro-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 66741945
(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57042630
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57316522
(1R)-1-cyclopropyl-N-diphenylphosphoryl-1-phenylmethanamine
CID 101226824
(2R)-2-methyl-1-(2-methylprop-2-enoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 18397101
(2R)-1-cyclohexyl-N-diphenylphosphorylpentan-2-amine
CID 134926251
methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate
CID 102044114
(2R,3R)-3-cyclohexyl-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one
CID 102187904
methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
CID 57163498
(2R)-1-[2-acetylsulfanyl-4-(1-methylindol-3-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56983549

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56617842) is (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@H](NP(=O)(c1ccccc1)c1ccccc1)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is NAMDFCSOOMRJLL-RQJVYDMZSA-O. The full InChI is InChI=1S/C21H25N2O4P/c1-16-10-9-15-23(16,21(25)26)20(24)17(2)22-28(27,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,16-17H,9-10,15H2,1-2H3,(H-,22,25,26,27)/p+1/t16-,17+,23?/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(diphenylphosphorylamino)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56617842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).