(2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

C17H25N2O6P — CID 18633121

IUPAC(2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOP(=O)(OC(C)C(=O)N1CCC[C@H]1C(=O)O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C17H25N2O6P/c1-12(16(20)19-10-6-9-14(19)17(21)22)25-26(23,24-2)15(18)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11,18H2,1-2H3,(H,21,22)/t12?,14-,15-,26?/m0/s1
InChIKeyPALWARYBOVCQQS-XRGNCKKISA-N
MW384.37 g/mol
LogP1.83
Rot. Bonds8

About (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18633121) has the molecular formula C17H25N2O6P and a molecular weight of 384.37 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18633121
Molecular FormulaC17H25N2O6P
Molecular Weight384.37 g/mol
Exact Mass384.15
IUPAC Name(2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCOP(=O)(OC(C)C(=O)N1CCC[C@H]1C(=O)O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C17H25N2O6P/c1-12(16(20)19-10-6-9-14(19)17(21)22)25-26(23,24-2)15(18)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11,18H2,1-2H3,(H,21,22)/t12?,14-,15-,26?/m0/s1
InChIKeyPALWARYBOVCQQS-XRGNCKKISA-N
XLogP1.83
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.83
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

(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18633131
(2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 88617837
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 70520069
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2R)-1-[2-[(3-methoxyphenyl)methoxy]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371716
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18296613
(2S)-1-[2-[(3,3-dimethyl-2-oxobutoxy)-(4-phenylbutyl)phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 22826620
1-dimethoxyphosphoryl-2-phenylethanamine
CID 12504647
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18296973

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 18633121) is (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is COP(=O)(OC(C)C(=O)N1CCC[C@H]1C(=O)O)[C@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PALWARYBOVCQQS-XRGNCKKISA-N. The full InChI is InChI=1S/C17H25N2O6P/c1-12(16(20)19-10-6-9-14(19)17(21)22)25-26(23,24-2)15(18)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11,18H2,1-2H3,(H,21,22)/t12?,14-,15-,26?/m0/s1.
What are the key properties of (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.37 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18633121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).