(2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H24N2O6S — CID 18654134

IUPAC(2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O6S/c1-5-6-7-21(18,19)14-9(10(15)16)8-13-11(17)20-12(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyJCORZAXFKRZWMU-VIFPVBQESA-N
MW324.40 g/mol
LogP0.68
Rot. Bonds8

About (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 18654134) has the molecular formula C12H24N2O6S and a molecular weight of 324.40 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID18654134
Molecular FormulaC12H24N2O6S
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC Name(2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O6S/c1-5-6-7-21(18,19)14-9(10(15)16)8-13-11(17)20-12(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyJCORZAXFKRZWMU-VIFPVBQESA-N
XLogP0.68
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10520024
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
tert-butyl (2R)-2-(butylsulfonylamino)-3-methylbutanoate
CID 81002609
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid
CID 59855908
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
CID 175560019
2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 67601329
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 18654134) is (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCCCS(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JCORZAXFKRZWMU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O6S/c1-5-6-7-21(18,19)14-9(10(15)16)8-13-11(17)20-12(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 324.40 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 18654134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).