(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid

C17H25NO5 — CID 127263628

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc([C@](C)(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H25NO5/c1-11(2)22-13-9-7-12(8-10-13)17(6,14(19)20)18-15(21)23-16(3,4)5/h7-11H,1-6H3,(H,18,21)(H,19,20)/t17-/m0/s1
InChIKeyKGSVUJFDZNJZQS-KRWDZBQOSA-N
MW323.39 g/mol
LogP3.30
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 127263628) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid
PubChem CID127263628
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc([C@](C)(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H25NO5/c1-11(2)22-13-9-7-12(8-10-13)17(6,14(19)20)18-15(21)23-16(3,4)5/h7-11H,1-6H3,(H,18,21)(H,19,20)/t17-/m0/s1
InChIKeyKGSVUJFDZNJZQS-KRWDZBQOSA-N
XLogP3.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid
CID 87606974
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
tert-butyl N-[4-(4-propan-2-yloxyanilino)phenyl]carbamate
CID 112987837
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
2-amino-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 24692906
3-hydroxy-2,2-dimethyl-3-(4-propan-2-yloxyphenyl)butanoic acid
CID 55071473
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid (CID 127263628) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1ccc([C@](C)(NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is KGSVUJFDZNJZQS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO5/c1-11(2)22-13-9-7-12(8-10-13)17(6,14(19)20)18-15(21)23-16(3,4)5/h7-11H,1-6H3,(H,18,21)(H,19,20)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 127263628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).