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

C21H39N3O4 — CID 21031771

IUPAC(E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(CC)(NC)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H39N3O4/c1-10-21(11-2,22-8)20(28)23-17(14(5)6)18(25)24(9)16(13(3)4)12-15(7)19(26)27/h12-14,16-17,22H,10-11H2,1-9H3,(H,23,28)(H,26,27)/b15-12+
InChIKeyKUOQBYAXGXJTKG-NTCAYCPXSA-N
MW397.56 g/mol
LogP2.42
Rot. Bonds11

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

(E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 21031771) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID21031771
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Name(E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(CC)(NC)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H39N3O4/c1-10-21(11-2,22-8)20(28)23-17(14(5)6)18(25)24(9)16(13(3)4)12-15(7)19(26)27/h12-14,16-17,22H,10-11H2,1-9H3,(H,23,28)(H,26,27)/b15-12+
InChIKeyKUOQBYAXGXJTKG-NTCAYCPXSA-N
XLogP2.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

E-7974
CID 10127315
L-Valinamide, N,3-dimethyl-L-valyl-N-[(1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl]-N,3-dimethyl-
CID 9844516
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 9908805
(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10027606
(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11341499
(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 10894587
(E,4S)-4-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 145963041
(E,4S)-4-[[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11014070
(E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 46889725
(E,4S)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 59234345
(2E)-4-[(2-Aminopropanoyl)amino]-6-methyl-2-heptenoic acid
CID 5364156
2-(E)-Heptenoic acid, (4S)-4-[((S)-alanyl)amino]-6-methyl-
CID 91692172

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 21031771) is (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(CC)(NC)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is KUOQBYAXGXJTKG-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-10-21(11-2,22-8)20(28)23-17(14(5)6)18(25)24(9)16(13(3)4)12-15(7)19(26)27/h12-14,16-17,22H,10-11H2,1-9H3,(H,23,28)(H,26,27)/b15-12+.
What are the key properties of (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 397.56 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 21031771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).