(2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

C23H35N2O8P — CID 88617837

IUPAC(2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@H](CP(=O)(OC)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H35N2O8P/c1-4-5-12-19(24-23(29)32-15-18-10-7-6-8-11-18)16-34(30,31-3)33-17(2)21(26)25-14-9-13-20(25)22(27)28/h6-8,10-11,17,19-20H,4-5,9,12-16H2,1-3H3,(H,24,29)(H,27,28)/t17-,19+,20-,34?/m0/s1
InChIKeyVBRFKALLXXUWAC-CQAMTPGKSA-N
MW498.51 g/mol
LogP3.79
Rot. Bonds13

About (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88617837) has the molecular formula C23H35N2O8P and a molecular weight of 498.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID88617837
Molecular FormulaC23H35N2O8P
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Name(2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@H](CP(=O)(OC)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H35N2O8P/c1-4-5-12-19(24-23(29)32-15-18-10-7-6-8-11-18)16-34(30,31-3)33-17(2)21(26)25-14-9-13-20(25)22(27)28/h6-8,10-11,17,19-20H,4-5,9,12-16H2,1-3H3,(H,24,29)(H,27,28)/t17-,19+,20-,34?/m0/s1
InChIKeyVBRFKALLXXUWAC-CQAMTPGKSA-N
XLogP3.79
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 54367251
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18633121
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483
(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18633131
(2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 88617880
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
(2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 54206191
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate
CID 139990562

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 88617837) is (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is CCCC[C@H](CP(=O)(OC)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VBRFKALLXXUWAC-CQAMTPGKSA-N. The full InChI is InChI=1S/C23H35N2O8P/c1-4-5-12-19(24-23(29)32-15-18-10-7-6-8-11-18)16-34(30,31-3)33-17(2)21(26)25-14-9-13-20(25)22(27)28/h6-8,10-11,17,19-20H,4-5,9,12-16H2,1-3H3,(H,24,29)(H,27,28)/t17-,19+,20-,34?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 498.51 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88617837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).