(2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H18ClF3N2O4S — CID 67242822

IUPAC(2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(Sc1c(N)cc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C15H18ClF3N2O4S/c1-13(2,3)25-12(24)21-14(4,11(22)23)26-10-8(16)5-7(6-9(10)20)15(17,18)19/h5-6H,20H2,1-4H3,(H,21,24)(H,22,23)/t14-/m1/s1
InChIKeyBHAALIJSHMTAPQ-CQSZACIVSA-N
MW414.83 g/mol
LogP4.36
Rot. Bonds4

About (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67242822) has the molecular formula C15H18ClF3N2O4S and a molecular weight of 414.83 g/mol. Its IUPAC name is (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID67242822
Molecular FormulaC15H18ClF3N2O4S
Molecular Weight414.83 g/mol
Exact Mass414.06
IUPAC Name(2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(Sc1c(N)cc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C15H18ClF3N2O4S/c1-13(2,3)25-12(24)21-14(4,11(22)23)26-10-8(16)5-7(6-9(10)20)15(17,18)19/h5-6H,20H2,1-4H3,(H,21,24)(H,22,23)/t14-/m1/s1
InChIKeyBHAALIJSHMTAPQ-CQSZACIVSA-N
XLogP4.36
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 54307366
tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
CID 88928767
(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140534698
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2765852
[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 165141631
tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
CID 172557804
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68590716
tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67242822) is (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@](C)(Sc1c(N)cc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BHAALIJSHMTAPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18ClF3N2O4S/c1-13(2,3)25-12(24)21-14(4,11(22)23)26-10-8(16)5-7(6-9(10)20)15(17,18)19/h5-6H,20H2,1-4H3,(H,21,24)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 414.83 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-amino-6-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67242822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).