(2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C16H22NO8P — CID 87517676

IUPAC(2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOC(OC)(Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)P=O
InChIInChI=1S/C16H22NO8P/c1-15(2,3)25-14(20)17-12(13(18)19)10-6-8-11(9-7-10)24-16(22-4,23-5)26-21/h6-9,12H,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyIHANMFPECZSQRD-GFCCVEGCSA-N
MW387.33 g/mol
LogP2.91
Rot. Bonds8

About (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 87517676) has the molecular formula C16H22NO8P and a molecular weight of 387.33 g/mol. Its IUPAC name is (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID87517676
Molecular FormulaC16H22NO8P
Molecular Weight387.33 g/mol
Exact Mass387.11
IUPAC Name(2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOC(OC)(Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)P=O
InChIInChI=1S/C16H22NO8P/c1-15(2,3)25-14(20)17-12(13(18)19)10-6-8-11(9-7-10)24-16(22-4,23-5)26-21/h6-9,12H,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyIHANMFPECZSQRD-GFCCVEGCSA-N
XLogP2.91
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68618449
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001303
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid
CID 54537259
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 131742365
(2R)-2-[4-[2-(azetidin-1-yl)-2-oxoethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68620602
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 87517676) is (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is COC(OC)(Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)P=O.
What is the InChIKey of (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is IHANMFPECZSQRD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22NO8P/c1-15(2,3)25-14(20)17-12(13(18)19)10-6-8-11(9-7-10)24-16(22-4,23-5)26-21/h6-9,12H,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 387.33 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 87517676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).