(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C16H23NO7 — CID 67001303

IUPAC(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(OC(CO)CO)cc1
InChIInChI=1S/C16H23NO7/c1-16(2,3)24-15(22)17-13(14(20)21)10-4-6-11(7-5-10)23-12(8-18)9-19/h4-7,12-13,18-19H,8-9H2,1-3H3,(H,17,22)(H,20,21)/t13-/m1/s1
InChIKeyWDECNXJTXDBPOJ-CYBMUJFWSA-N
MW341.36 g/mol
LogP1.07
Rot. Bonds7

About (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 67001303) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID67001303
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(OC(CO)CO)cc1
InChIInChI=1S/C16H23NO7/c1-16(2,3)24-15(22)17-13(14(20)21)10-4-6-11(7-5-10)23-12(8-18)9-19/h4-7,12-13,18-19H,8-9H2,1-3H3,(H,17,22)(H,20,21)/t13-/m1/s1
InChIKeyWDECNXJTXDBPOJ-CYBMUJFWSA-N
XLogP1.07
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

(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
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
(2R)-2-[4-[2-(azetidin-1-yl)-2-oxoethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68620602
(2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87517676
(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68618449
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid
CID 54537259
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87455837

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 67001303) is (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(OC(CO)CO)cc1.
What is the InChIKey of (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is WDECNXJTXDBPOJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO7/c1-16(2,3)24-15(22)17-13(14(20)21)10-4-6-11(7-5-10)23-12(8-18)9-19/h4-7,12-13,18-19H,8-9H2,1-3H3,(H,17,22)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 341.36 g/mol, XLogP of 1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 67001303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).