(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid

C14H17Cl2NO4 — CID 141405231

IUPAC(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid
SMILES[2H]CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1/i1D
InChIKeyUGZIQCCPEDCGGN-YUGCEPSCSA-N
MW335.21 g/mol
LogP3.51
Rot. Bonds4

About (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid

(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 141405231) has the molecular formula C14H17Cl2NO4 and a molecular weight of 335.21 g/mol. Its IUPAC name is (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID141405231
Molecular FormulaC14H17Cl2NO4
Molecular Weight335.21 g/mol
Exact Mass334.06
IUPAC Name(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid
SMILES[2H]CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1/i1D
InChIKeyUGZIQCCPEDCGGN-YUGCEPSCSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67531897
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
CID 170607266
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid (CID 141405231) is (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid is [2H]CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is UGZIQCCPEDCGGN-YUGCEPSCSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1/i1D.
What are the key properties of (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid?
(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 335.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 141405231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).