3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid

C20H28F3NO8S — CID 69322853

IUPAC3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO6S.C2HF3O2/c1-3-8-15(9-4-2)26(23,24)13-16(17(20)21)19-18(22)25-12-14-10-6-5-7-11-14;3-2(4,5)1(6)7/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3,(H,19,22)(H,20,21);(H,6,7)
InChIKeyYWJRNYROPXJPLA-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.38
Rot. Bonds11

About 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid

3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69322853) has the molecular formula C20H28F3NO8S and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69322853
Molecular FormulaC20H28F3NO8S
Molecular Weight499.50 g/mol
Exact Mass499.15
IUPAC Name3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO6S.C2HF3O2/c1-3-8-15(9-4-2)26(23,24)13-16(17(20)21)19-18(22)25-12-14-10-6-5-7-11-14;3-2(4,5)1(6)7/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3,(H,19,22)(H,20,21);(H,6,7)
InChIKeyYWJRNYROPXJPLA-UHFFFAOYSA-N
XLogP3.38
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2R)-1-[[(2S,3R)-4-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 161058551
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448
benzyl N-[(2S,5S)-7-(cyclopropylmethylamino)-5-[(3,5-difluorophenyl)methyl]-1-heptan-4-ylsulfonyl-6-hydroxy-3-oxoheptan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 69423043
benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 142872215
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid
CID 175348200
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865050
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 118194605

Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 69322853) is 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid is CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YWJRNYROPXJPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6S.C2HF3O2/c1-3-8-15(9-4-2)26(23,24)13-16(17(20)21)19-18(22)25-12-14-10-6-5-7-11-14;3-2(4,5)1(6)7/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3,(H,19,22)(H,20,21);(H,6,7).
What are the key properties of 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 499.50 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69322853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).