(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C18H27NO7 — CID 68618449

IUPAC(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOC(C)(OC)Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C18H27NO7/c1-7-24-18(5,23-6)25-13-10-8-12(9-11-13)14(15(20)21)19-16(22)26-17(2,3)4/h8-11,14H,7H2,1-6H3,(H,19,22)(H,20,21)/t14-,18?/m1/s1
InChIKeyJMCIWZCYNHXPFC-IKJXHCRLSA-N
MW369.41 g/mol
LogP3.07
Rot. Bonds8

About (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 68618449) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID68618449
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOC(C)(OC)Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C18H27NO7/c1-7-24-18(5,23-6)25-13-10-8-12(9-11-13)14(15(20)21)19-16(22)26-17(2,3)4/h8-11,14H,7H2,1-6H3,(H,19,22)(H,20,21)/t14-,18?/m1/s1
InChIKeyJMCIWZCYNHXPFC-IKJXHCRLSA-N
XLogP3.07
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87517676
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001303
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 131742365
(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-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87455837
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
(2S)-2-(3-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 90178572

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 68618449) is (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CCOC(C)(OC)Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is JMCIWZCYNHXPFC-IKJXHCRLSA-N. The full InChI is InChI=1S/C18H27NO7/c1-7-24-18(5,23-6)25-13-10-8-12(9-11-13)14(15(20)21)19-16(22)26-17(2,3)4/h8-11,14H,7H2,1-6H3,(H,19,22)(H,20,21)/t14-,18?/m1/s1.
What are the key properties of (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 369.41 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 68618449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).