(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride

C23H27ClF6N4O6 — CID 159283356

IUPAC(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)nc1)C(=O)O.Cl.N[C@H](Cc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C14H17F3N2O4.C9H9F3N2O2.ClH/c1-13(2,3)23-12(22)19-9(11(20)21)6-8-4-5-10(18-7-8)14(15,16)17;10-9(11,12)7-2-1-5(4-14-7)3-6(13)8(15)16;/h4-5,7,9H,6H2,1-3H3,(H,19,22)(H,20,21);1-2,4,6H,3,13H2,(H,15,16);1H/t9-;6-;/m11./s1
InChIKeyHGDVIRDUROEAKT-VIZWFHGSSA-N
MW604.93 g/mol
LogP4.10
Rot. Bonds7

About (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride

(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride (PubChem CID 159283356) has the molecular formula C23H27ClF6N4O6 and a molecular weight of 604.93 g/mol. Its IUPAC name is (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
PubChem CID159283356
Molecular FormulaC23H27ClF6N4O6
Molecular Weight604.93 g/mol
Exact Mass604.15
IUPAC Name(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)nc1)C(=O)O.Cl.N[C@H](Cc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C14H17F3N2O4.C9H9F3N2O2.ClH/c1-13(2,3)23-12(22)19-9(11(20)21)6-8-4-5-10(18-7-8)14(15,16)17;10-9(11,12)7-2-1-5(4-14-7)3-6(13)8(15)16;/h4-5,7,9H,6H2,1-3H3,(H,19,22)(H,20,21);1-2,4,6H,3,13H2,(H,15,16);1H/t9-;6-;/m11./s1
InChIKeyHGDVIRDUROEAKT-VIZWFHGSSA-N
XLogP4.10
TPSA164.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.93
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate
CID 76673398
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170882018
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride (CID 159283356) is (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride is CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)nc1)C(=O)O.Cl.N[C@H](Cc1ccc(C(F)(F)F)nc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride?
The InChIKey is HGDVIRDUROEAKT-VIZWFHGSSA-N. The full InChI is InChI=1S/C14H17F3N2O4.C9H9F3N2O2.ClH/c1-13(2,3)23-12(22)19-9(11(20)21)6-8-4-5-10(18-7-8)14(15,16)17;10-9(11,12)7-2-1-5(4-14-7)3-6(13)8(15)16;/h4-5,7,9H,6H2,1-3H3,(H,19,22)(H,20,21);1-2,4,6H,3,13H2,(H,15,16);1H/t9-;6-;/m11./s1.
What are the key properties of (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride?
(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride has a molecular weight of 604.93 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride is sourced from PubChem (CID 159283356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).