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

C22H38N2O4 — CID 143023455

IUPAC(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\C(C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H38N2O4/c1-14(2)17(13-15(3)21(27)28)24(7)20(26)18(22(4,5)6)23-19(25)16-11-9-8-10-12-16/h13-14,16-18H,8-12H2,1-7H3,(H,23,25)(H,27,28)/b15-13+/t17?,18-/m1/s1
InChIKeyOEOQIUNRSXDNLL-YQBRMNPDSA-N
MW394.56 g/mol
LogP3.61
Rot. Bonds7

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

(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 143023455) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is (E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID143023455
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Name(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\C(C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H38N2O4/c1-14(2)17(13-15(3)21(27)28)24(7)20(26)18(22(4,5)6)23-19(25)16-11-9-8-10-12-16/h13-14,16-18H,8-12H2,1-7H3,(H,23,25)(H,27,28)/b15-13+/t17?,18-/m1/s1
InChIKeyOEOQIUNRSXDNLL-YQBRMNPDSA-N
XLogP3.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 143023455) is (E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\C(C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCC1)C(C)(C)C)C(=O)O.
What is the InChIKey of (E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is OEOQIUNRSXDNLL-YQBRMNPDSA-N. The full InChI is InChI=1S/C22H38N2O4/c1-14(2)17(13-15(3)21(27)28)24(7)20(26)18(22(4,5)6)23-19(25)16-11-9-8-10-12-16/h13-14,16-18H,8-12H2,1-7H3,(H,23,25)(H,27,28)/b15-13+/t17?,18-/m1/s1.
What are the key properties of (E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 394.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 143023455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).