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

C22H38N2O4 — CID 90823572

IUPAC(4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@H](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)/t17-,18-/m1/s1
InChIKeyOEOQIUNRSXDNLL-QZTJIDSGSA-N
MW394.56 g/mol
LogP3.61
Rot. Bonds7

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

(4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90823572) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID90823572
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Name(4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@H](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)/t17-,18-/m1/s1
InChIKeyOEOQIUNRSXDNLL-QZTJIDSGSA-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'}

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

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Related Compounds

(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 143023455
(E)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 66595903
(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90715470
(E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 142813371
benzene;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158852253
(4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90899725
(E,4S)-4-[[2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 147415027
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650436
(E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 154472829
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650328
(4S)-4-[[(2S)-2-[[(2S,6R)-1,6-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91082475
(4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90752641

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 90823572) is (4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCC1)C(C)(C)C)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is OEOQIUNRSXDNLL-QZTJIDSGSA-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)/t17-,18-/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(4S)-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 (4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90823572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).