(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid

C15H27N3O4 — CID 142813572

IUPAC(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCNCC(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-10(14(21)22)7-8-18(6)13(20)12(15(2,3)4)17-11(19)9-16-5/h7,12,16H,8-9H2,1-6H3,(H,17,19)(H,21,22)/b10-7+
InChIKeyMXUDFIZNCNRJFA-JXMROGBWSA-N
MW313.40 g/mol
LogP0.23
Rot. Bonds7

About (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid

(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 142813572) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID142813572
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCNCC(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-10(14(21)22)7-8-18(6)13(20)12(15(2,3)4)17-11(19)9-16-5/h7,12,16H,8-9H2,1-6H3,(H,17,19)(H,21,22)/b10-7+
InChIKeyMXUDFIZNCNRJFA-JXMROGBWSA-N
XLogP0.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid (CID 142813572) is (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid is CNCC(=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-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is MXUDFIZNCNRJFA-JXMROGBWSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-10(14(21)22)7-8-18(6)13(20)12(15(2,3)4)17-11(19)9-16-5/h7,12,16H,8-9H2,1-6H3,(H,17,19)(H,21,22)/b10-7+.
What are the key properties of (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 313.40 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 142813572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).