(2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C20H31NO7 — CID 102330677

IUPAC(2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1c(OC(C)C)cc([C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1OC(C)C
InChIInChI=1S/C20H31NO7/c1-11(2)26-14-9-13(10-15(17(14)25-8)27-12(3)4)16(18(22)23)21-19(24)28-20(5,6)7/h9-12,16H,1-8H3,(H,21,24)(H,22,23)/t16-/m0/s1
InChIKeyAAITUIHVDVNYBD-INIZCTEOSA-N
MW397.47 g/mol
LogP3.92
Rot. Bonds8

About (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 102330677) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID102330677
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name(2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1c(OC(C)C)cc([C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1OC(C)C
InChIInChI=1S/C20H31NO7/c1-11(2)26-14-9-13(10-15(17(14)25-8)27-12(3)4)16(18(22)23)21-19(24)28-20(5,6)7/h9-12,16H,1-8H3,(H,21,24)(H,22,23)/t16-/m0/s1
InChIKeyAAITUIHVDVNYBD-INIZCTEOSA-N
XLogP3.92
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-methoxy-3,5-di(propan-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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid
CID 22309187
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2R)-2-amino-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]acetic acid
CID 10542024
(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 99737404
(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
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 141224510
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
(2S)-2-(3-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 90178572
2-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22753538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 102330677) is (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is COc1c(OC(C)C)cc([C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1OC(C)C.
What is the InChIKey of (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is AAITUIHVDVNYBD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31NO7/c1-11(2)26-14-9-13(10-15(17(14)25-8)27-12(3)4)16(18(22)23)21-19(24)28-20(5,6)7/h9-12,16H,1-8H3,(H,21,24)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 397.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 102330677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).