(2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H24NO7P — CID 18664120

IUPAC(2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOP(=O)(OC)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H24NO7P/c1-16(2,3)24-15(20)17-13(14(18)19)10-11-6-8-12(9-7-11)25(21,22-4)23-5/h6-9,13H,10H2,1-5H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyASFXXRNMGJITBA-ZDUSSCGKSA-N
MW373.34 g/mol
LogP2.32
Rot. Bonds7

About (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 18664120) has the molecular formula C16H24NO7P and a molecular weight of 373.34 g/mol. Its IUPAC name is (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID18664120
Molecular FormulaC16H24NO7P
Molecular Weight373.34 g/mol
Exact Mass373.13
IUPAC Name(2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOP(=O)(OC)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H24NO7P/c1-16(2,3)24-15(20)17-13(14(18)19)10-11-6-8-12(9-7-11)25(21,22-4)23-5/h6-9,13H,10H2,1-5H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyASFXXRNMGJITBA-ZDUSSCGKSA-N
XLogP2.32
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.32
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

3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 18664120) is (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COP(=O)(OC)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ASFXXRNMGJITBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24NO7P/c1-16(2,3)24-15(20)17-13(14(18)19)10-11-6-8-12(9-7-11)25(21,22-4)23-5/h6-9,13H,10H2,1-5H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 373.34 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 18664120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).