(2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid

C15H26F2N2O6 — CID 88891972

IUPAC(2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(O)C(F)(F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H26F2N2O6/c1-6-7-9(19-13(24)25-14(3,4)5)10(20)15(16,17)12(23)18-8(2)11(21)22/h8-10,20H,6-7H2,1-5H3,(H,18,23)(H,19,24)(H,21,22)/t8-,9-,10?/m0/s1
InChIKeyCHNLEQFLBHHJJW-XMCUXHSSSA-N
MW368.38 g/mol
LogP1.27
Rot. Bonds8

About (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid

(2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid (PubChem CID 88891972) has the molecular formula C15H26F2N2O6 and a molecular weight of 368.38 g/mol. Its IUPAC name is (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid
PubChem CID88891972
Molecular FormulaC15H26F2N2O6
Molecular Weight368.38 g/mol
Exact Mass368.18
IUPAC Name(2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(O)C(F)(F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H26F2N2O6/c1-6-7-9(19-13(24)25-14(3,4)5)10(20)15(16,17)12(23)18-8(2)11(21)22/h8-10,20H,6-7H2,1-5H3,(H,18,23)(H,19,24)(H,21,22)/t8-,9-,10?/m0/s1
InChIKeyCHNLEQFLBHHJJW-XMCUXHSSSA-N
XLogP1.27
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 57110604
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 144940972
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
tert-butyl N-[(2S)-3-hydroxyhexan-2-yl]carbamate
CID 87514848
tert-butyl N-[(2S,3R)-3-hydroxyhexan-2-yl]carbamate
CID 88613419
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
tert-butyl N-(1,1,1-trifluoro-4-hydroxypentan-3-yl)carbamate
CID 171802376
tert-butyl N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10978099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid (CID 88891972) is (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid is CCC[C@H](NC(=O)OC(C)(C)C)C(O)C(F)(F)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid?
The InChIKey is CHNLEQFLBHHJJW-XMCUXHSSSA-N. The full InChI is InChI=1S/C15H26F2N2O6/c1-6-7-9(19-13(24)25-14(3,4)5)10(20)15(16,17)12(23)18-8(2)11(21)22/h8-10,20H,6-7H2,1-5H3,(H,18,23)(H,19,24)(H,21,22)/t8-,9-,10?/m0/s1.
What are the key properties of (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid?
(2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid has a molecular weight of 368.38 g/mol, XLogP of 1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]propanoic acid is sourced from PubChem (CID 88891972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).