(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid

C15H19F2NO4 — CID 68999448

IUPAC(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCCC(F)(F)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H19F2NO4/c1-2-15(16,17)9-8-12(13(19)20)18-14(21)22-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyVCYRHKVBEWDKFY-LBPRGKRZSA-N
MW315.32 g/mol
LogP3.19
Rot. Bonds8

About (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid

(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 68999448) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID68999448
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCCC(F)(F)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H19F2NO4/c1-2-15(16,17)9-8-12(13(19)20)18-14(21)22-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyVCYRHKVBEWDKFY-LBPRGKRZSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid
CID 175348200
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 69211112
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid (CID 68999448) is (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid is CCC(F)(F)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is VCYRHKVBEWDKFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-2-15(16,17)9-8-12(13(19)20)18-14(21)22-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid?
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 315.32 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 68999448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).