(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid

C11H17F3N2O3 — CID 55009565

IUPAC(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C11H17F3N2O3/c1-6(2)8(9(17)18)15-10(19)16(7-3-4-7)5-11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,19)(H,17,18)/t8-/m0/s1
InChIKeyAQMGHFUBZFPYGO-QMMMGPOBSA-N
MW282.26 g/mol
LogP1.83
Rot. Bonds5

About (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 55009565) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID55009565
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C11H17F3N2O3/c1-6(2)8(9(17)18)15-10(19)16(7-3-4-7)5-11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,19)(H,17,18)/t8-/m0/s1
InChIKeyAQMGHFUBZFPYGO-QMMMGPOBSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-3-methylbutanoic acid
CID 78974415
2-cyclopropyl-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 62710544
5-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]hexanoic acid
CID 82848088
3-methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009419
(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 61408461
(2S)-3-methyl-2-[[piperidin-4-yl(propyl)carbamoyl]amino]butanoic acid
CID 61408174
3-methyl-2-[[piperidin-4-yl(propyl)carbamoyl]amino]butanoic acid
CID 61407942
(2R)-3-methyl-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 79010195
2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65223018
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 61202510
(2S)-2-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64520008
2-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-3-methylpentanoic acid
CID 78974444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid (CID 55009565) is (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N(CC(F)(F)F)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is AQMGHFUBZFPYGO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-6(2)8(9(17)18)15-10(19)16(7-3-4-7)5-11(12,13)14/h6-8H,3-5H2,1-2H3,(H,15,19)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 282.26 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 55009565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).