(E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane

C19H34N4O5S — CID 160927629

IUPAC(E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNS(=O)(=O)c1cn(C)cn1)C(=O)O.CC(C)C
InChIInChI=1S/C15H24N4O5S.C4H10/c1-10(2)12(6-11(3)15(21)22)19(5)14(20)7-17-25(23,24)13-8-18(4)9-16-13;1-4(2)3/h6,8-10,12,17H,7H2,1-5H3,(H,21,22);4H,1-3H3/b11-6+;/t12-;/m1./s1
InChIKeySSVSXVJGCVHVJH-WUVSCRFUSA-N
MW430.57 g/mol
LogP1.87
Rot. Bonds8

About (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane

(E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane (PubChem CID 160927629) has the molecular formula C19H34N4O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane.

Molecular Properties

Compound Name(E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane
PubChem CID160927629
Molecular FormulaC19H34N4O5S
Molecular Weight430.57 g/mol
Exact Mass430.22
IUPAC Name(E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNS(=O)(=O)c1cn(C)cn1)C(=O)O.CC(C)C
InChIInChI=1S/C15H24N4O5S.C4H10/c1-10(2)12(6-11(3)15(21)22)19(5)14(20)7-17-25(23,24)13-8-18(4)9-16-13;1-4(2)3/h6,8-10,12,17H,7H2,1-5H3,(H,21,22);4H,1-3H3/b11-6+;/t12-;/m1./s1
InChIKeySSVSXVJGCVHVJH-WUVSCRFUSA-N
XLogP1.87
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane?
The IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane (CID 160927629) is (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane.
What is the SMILES notation for (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane?
The canonical SMILES for (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNS(=O)(=O)c1cn(C)cn1)C(=O)O.CC(C)C.
What is the InChIKey of (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane?
The InChIKey is SSVSXVJGCVHVJH-WUVSCRFUSA-N. The full InChI is InChI=1S/C15H24N4O5S.C4H10/c1-10(2)12(6-11(3)15(21)22)19(5)14(20)7-17-25(23,24)13-8-18(4)9-16-13;1-4(2)3/h6,8-10,12,17H,7H2,1-5H3,(H,21,22);4H,1-3H3/b11-6+;/t12-;/m1./s1.
What are the key properties of (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane?
(E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane has a molecular weight of 430.57 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane is sourced from PubChem (CID 160927629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).