(E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C15H26N2O4 — CID 89273336

IUPAC(E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC=O)C(C)C)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-9(2)12(7-11(5)15(20)21)17(6)14(19)13(10(3)4)16-8-18/h7-10,12-13H,1-6H3,(H,16,18)(H,20,21)/b11-7+/t12-,13+/m1/s1
InChIKeyHECMIVPFDRABRZ-OXJBHRBVSA-N
MW298.38 g/mol
LogP1.27
Rot. Bonds8

About (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 89273336) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID89273336
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC=O)C(C)C)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-9(2)12(7-11(5)15(20)21)17(6)14(19)13(10(3)4)16-8-18/h7-10,12-13H,1-6H3,(H,16,18)(H,20,21)/b11-7+/t12-,13+/m1/s1
InChIKeyHECMIVPFDRABRZ-OXJBHRBVSA-N
XLogP1.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 89273336) is (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC=O)C(C)C)C(=O)O.
What is the InChIKey of (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is HECMIVPFDRABRZ-OXJBHRBVSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-9(2)12(7-11(5)15(20)21)17(6)14(19)13(10(3)4)16-8-18/h7-10,12-13H,1-6H3,(H,16,18)(H,20,21)/b11-7+/t12-,13+/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 89273336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).