(E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

C21H41N3O4S — CID 143023652

IUPAC(E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
SMILESCCC.CNC(C)(CCS)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C
InChIInChI=1S/C18H33N3O4S.C3H8/c1-12(15(23)24)8-10-21(7)14(22)13(17(2,3)4)20-16(25)18(5,19-6)9-11-26;1-3-2/h8,13,19,26H,9-11H2,1-7H3,(H,20,25)(H,23,24);3H2,1-2H3/b12-8+;
InChIKeyOCHIBFHADXYIFS-MXZHIVQLSA-N
MW431.64 g/mol
LogP2.72
Rot. Bonds9

About (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

(E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (PubChem CID 143023652) has the molecular formula C21H41N3O4S and a molecular weight of 431.64 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

Compound Name(E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
PubChem CID143023652
Molecular FormulaC21H41N3O4S
Molecular Weight431.64 g/mol
Exact Mass431.28
IUPAC Name(E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
SMILESCCC.CNC(C)(CCS)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C
InChIInChI=1S/C18H33N3O4S.C3H8/c1-12(15(23)24)8-10-21(7)14(22)13(17(2,3)4)20-16(25)18(5,19-6)9-11-26;1-3-2/h8,13,19,26H,9-11H2,1-7H3,(H,20,25)(H,23,24);3H2,1-2H3/b12-8+;
InChIKeyOCHIBFHADXYIFS-MXZHIVQLSA-N
XLogP2.72
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.64
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131370
(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142813563
(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131420
(E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane
CID 144873749
(E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane
CID 142813797
(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142813397
(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142877281
(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane
CID 145131284
(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 166894968
(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142814093
(E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 145131275
(E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane
CID 142813694

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
The IUPAC name of (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (CID 143023652) is (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.
What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is CCC.CNC(C)(CCS)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C.
What is the InChIKey of (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
The InChIKey is OCHIBFHADXYIFS-MXZHIVQLSA-N. The full InChI is InChI=1S/C18H33N3O4S.C3H8/c1-12(15(23)24)8-10-21(7)14(22)13(17(2,3)4)20-16(25)18(5,19-6)9-11-26;1-3-2/h8,13,19,26H,9-11H2,1-7H3,(H,20,25)(H,23,24);3H2,1-2H3/b12-8+;.
What are the key properties of (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
(E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane has a molecular weight of 431.64 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 143023652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).