(2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C16H22ClFN2O6S — CID 68925713

IUPAC(2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N([C@H](CCCN)C(=O)O)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H22ClFN2O6S/c1-16(2,3)26-15(23)20(12(14(21)22)5-4-8-19)27(24,25)13-7-6-10(18)9-11(13)17/h6-7,9,12H,4-5,8,19H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyYKKONPYFYQLTFF-GFCCVEGCSA-N
MW424.88 g/mol
LogP2.60
Rot. Bonds7

About (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

(2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 68925713) has the molecular formula C16H22ClFN2O6S and a molecular weight of 424.88 g/mol. Its IUPAC name is (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID68925713
Molecular FormulaC16H22ClFN2O6S
Molecular Weight424.88 g/mol
Exact Mass424.09
IUPAC Name(2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N([C@H](CCCN)C(=O)O)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H22ClFN2O6S/c1-16(2,3)26-15(23)20(12(14(21)22)5-4-8-19)27(24,25)13-7-6-10(18)9-11(13)17/h6-7,9,12H,4-5,8,19H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyYKKONPYFYQLTFF-GFCCVEGCSA-N
XLogP2.60
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 68925713) is (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is CC(C)(C)OC(=O)N([C@H](CCCN)C(=O)O)S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is YKKONPYFYQLTFF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22ClFN2O6S/c1-16(2,3)26-15(23)20(12(14(21)22)5-4-8-19)27(24,25)13-7-6-10(18)9-11(13)17/h6-7,9,12H,4-5,8,19H2,1-3H3,(H,21,22)/t12-/m1/s1.
What are the key properties of (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
(2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 424.88 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[(2-chloro-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 68925713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).