(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid

C21H39N3O4 — CID 21031782

IUPAC(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
SMILESCNC(C(=O)NC(C(=O)NC(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H39N3O4/c1-12(2)14(11-13(3)19(27)28)23-18(26)16(21(7,8)9)24-17(25)15(22-10)20(4,5)6/h11-12,14-16,22H,1-10H3,(H,23,26)(H,24,25)(H,27,28)/b13-11+
InChIKeyBWYHDYROWKXLCN-ACCUITESSA-N
MW397.56 g/mol
LogP2.32
Rot. Bonds8

About (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid

(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid (PubChem CID 21031782) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
PubChem CID21031782
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Name(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
SMILESCNC(C(=O)NC(C(=O)NC(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H39N3O4/c1-12(2)14(11-13(3)19(27)28)23-18(26)16(21(7,8)9)24-17(25)15(22-10)20(4,5)6/h11-12,14-16,22H,1-10H3,(H,23,26)(H,24,25)(H,27,28)/b13-11+
InChIKeyBWYHDYROWKXLCN-ACCUITESSA-N
XLogP2.32
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-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

Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 90869660
(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 91286819
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]-2-ethyl-5-methylhex-2-enoic acid
CID 91604301
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131370
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11123577
(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid
CID 71472540
(E,4S)-4-[[(2S)-2-[[3-(3-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10074292
(4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91119521
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid
CID 58822347
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10007716
(E,4S)-4-[[(2S)-2-[[(2R)-3-(4-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 122467535
(E,4S)-4-[[(2S)-2-[[3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11755836

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid (CID 21031782) is (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid is CNC(C(=O)NC(C(=O)NC(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is BWYHDYROWKXLCN-ACCUITESSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-12(2)14(11-13(3)19(27)28)23-18(26)16(21(7,8)9)24-17(25)15(22-10)20(4,5)6/h11-12,14-16,22H,1-10H3,(H,23,26)(H,24,25)(H,27,28)/b13-11+.
What are the key properties of (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 397.56 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 21031782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).