(3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid

C10H16F3NO4 — CID 10989355

IUPAC(3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)CC(=O)O
InChIInChI=1S/C10H16F3NO4/c1-3-5(2)8(6(15)4-7(16)17)14-9(18)10(11,12)13/h5-6,8,15H,3-4H2,1-2H3,(H,14,18)(H,16,17)/t5-,6-,8+/m0/s1
InChIKeyMMZNDPDTHOGTJM-VMHSAVOQSA-N
MW271.24 g/mol
LogP0.92
Rot. Bonds6

About (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid

(3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid (PubChem CID 10989355) has the molecular formula C10H16F3NO4 and a molecular weight of 271.24 g/mol. Its IUPAC name is (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid.

Molecular Properties

Compound Name(3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid
PubChem CID10989355
Molecular FormulaC10H16F3NO4
Molecular Weight271.24 g/mol
Exact Mass271.10
IUPAC Name(3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)CC(=O)O
InChIInChI=1S/C10H16F3NO4/c1-3-5(2)8(6(15)4-7(16)17)14-9(18)10(11,12)13/h5-6,8,15H,3-4H2,1-2H3,(H,14,18)(H,16,17)/t5-,6-,8+/m0/s1
InChIKeyMMZNDPDTHOGTJM-VMHSAVOQSA-N
XLogP0.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl (3R,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 13893282
Leucyl statine
CID 88665450
N-acetyl-alanyl-statine
CID 88665994
N-acetyl-valyl-statine
CID 88666410
N-acetyl-statine
CID 129716918
(3R,4S)-2,2-Difluoro-3-hydroxy-4-[[(tert-butyloxy)carbonyl]amino]-5-methylhexanoic acid ethyl ester
CID 12086023
2,2-Difluoro-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 13891196
N--BOC--(4S,3R)-2,2-difluorostatine
CID 13891198
Ethyl 4-[N-(tert-butyloxycarbonyl)amino)-2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 13893280
(3R,4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 18632304
5-Cyclohexyl-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 20027191
2,2-Difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 54207044

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid?
The IUPAC name of (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid (CID 10989355) is (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid.
What is the SMILES notation for (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid?
The canonical SMILES for (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid is CC[C@H](C)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid?
The InChIKey is MMZNDPDTHOGTJM-VMHSAVOQSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-3-5(2)8(6(15)4-7(16)17)14-9(18)10(11,12)13/h5-6,8,15H,3-4H2,1-2H3,(H,14,18)(H,16,17)/t5-,6-,8+/m0/s1.
What are the key properties of (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid?
(3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid has a molecular weight of 271.24 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid is sourced from PubChem (CID 10989355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).