2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid

C16H21N2O9P — CID 22826708

IUPAC2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(=O)O)P(=O)(O)O[C@@H]1O[C@@H]1C
InChIInChI=1S/C16H21N2O9P/c1-9(17-16(22)25-8-11-6-4-3-5-7-11)12(19)18-13(14(20)21)28(23,24)27-15-10(2)26-15/h3-7,9-10,13,15H,8H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t9-,10+,13?,15-/m0/s1
InChIKeyMKWHTSFZYFDYRE-WHUVUMJISA-N
MW416.32 g/mol
LogP0.77
Rot. Bonds9

About 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid

2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid (PubChem CID 22826708) has the molecular formula C16H21N2O9P and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
PubChem CID22826708
Molecular FormulaC16H21N2O9P
Molecular Weight416.32 g/mol
Exact Mass416.10
IUPAC Name2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(=O)O)P(=O)(O)O[C@@H]1O[C@@H]1C
InChIInChI=1S/C16H21N2O9P/c1-9(17-16(22)25-8-11-6-4-3-5-7-11)12(19)18-13(14(20)21)28(23,24)27-15-10(2)26-15/h3-7,9-10,13,15H,8H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t9-,10+,13?,15-/m0/s1
InChIKeyMKWHTSFZYFDYRE-WHUVUMJISA-N
XLogP0.77
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid
CID 5492457
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid (CID 22826708) is 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(=O)O)P(=O)(O)O[C@@H]1O[C@@H]1C.
What is the InChIKey of 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
The InChIKey is MKWHTSFZYFDYRE-WHUVUMJISA-N. The full InChI is InChI=1S/C16H21N2O9P/c1-9(17-16(22)25-8-11-6-4-3-5-7-11)12(19)18-13(14(20)21)28(23,24)27-15-10(2)26-15/h3-7,9-10,13,15H,8H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t9-,10+,13?,15-/m0/s1.
What are the key properties of 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid has a molecular weight of 416.32 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2S,3R)-3-methyloxiran-2-yl]oxyphosphoryl]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 22826708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).