(2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid

C12H22N2O6S — CID 61136238

IUPAC(2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)C1CCN(S(=O)(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C12H22N2O6S/c1-8(2)10(11(15)16)13-21(18,19)14-6-4-9(5-7-14)12(17)20-3/h8-10,13H,4-7H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyBRWGFFFPOMNXKN-JTQLQIEISA-N
MW322.38 g/mol
LogP-0.19
Rot. Bonds6

About (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid

(2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 61136238) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID61136238
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name(2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)C1CCN(S(=O)(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C12H22N2O6S/c1-8(2)10(11(15)16)13-21(18,19)14-6-4-9(5-7-14)12(17)20-3/h8-10,13H,4-7H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyBRWGFFFPOMNXKN-JTQLQIEISA-N
XLogP-0.19
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid (CID 61136238) is (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid is COC(=O)C1CCN(S(=O)(=O)N[C@H](C(=O)O)C(C)C)CC1.
What is the InChIKey of (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is BRWGFFFPOMNXKN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-8(2)10(11(15)16)13-21(18,19)14-6-4-9(5-7-14)12(17)20-3/h8-10,13H,4-7H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61136238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).