(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid

C11H18N2O4 — CID 89273235

IUPAC(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid
SMILESCC[C@@H](/C=C(\C)C(=O)O)N(C)C(=O)CNC=O
InChIInChI=1S/C11H18N2O4/c1-4-9(5-8(2)11(16)17)13(3)10(15)6-12-7-14/h5,7,9H,4,6H2,1-3H3,(H,12,14)(H,16,17)/b8-5+/t9-/m0/s1
InChIKeyYDYRWABALZCJNK-QRJSTWQJSA-N
MW242.27 g/mol
LogP0.00
Rot. Bonds7

About (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid

(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid (PubChem CID 89273235) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid
PubChem CID89273235
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid
SMILESCC[C@@H](/C=C(\C)C(=O)O)N(C)C(=O)CNC=O
InChIInChI=1S/C11H18N2O4/c1-4-9(5-8(2)11(16)17)13(3)10(15)6-12-7-14/h5,7,9H,4,6H2,1-3H3,(H,12,14)(H,16,17)/b8-5+/t9-/m0/s1
InChIKeyYDYRWABALZCJNK-QRJSTWQJSA-N
XLogP0.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 10894587
(E,4S)-4-[[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11014070
methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate
CID 20689231
(E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 21031757
(E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 21031771
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 21031783
(E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 21031795
(E)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 57806993
(E)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 57806994
(E)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 57920637

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid (CID 89273235) is (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid is CC[C@@H](/C=C(\C)C(=O)O)N(C)C(=O)CNC=O.
What is the InChIKey of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid?
The InChIKey is YDYRWABALZCJNK-QRJSTWQJSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-9(5-8(2)11(16)17)13(3)10(15)6-12-7-14/h5,7,9H,4,6H2,1-3H3,(H,12,14)(H,16,17)/b8-5+/t9-/m0/s1.
What are the key properties of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid?
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylhex-2-enoic acid is sourced from PubChem (CID 89273235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).