4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C20H36N2O5 — CID 90424007

IUPAC4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H36N2O5/c1-12(2)14(11-13(3)17(24)25)22(10)16(23)15(19(4,5)6)21-18(26)27-20(7,8)9/h11-12,14-15H,1-10H3,(H,21,26)(H,24,25)/t14?,15-/m1/s1
InChIKeyUNHFGLBMJZHQMM-YSSOQSIOSA-N
MW384.52 g/mol
LogP3.44
Rot. Bonds6

About 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90424007) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID90424007
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Name4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H36N2O5/c1-12(2)14(11-13(3)17(24)25)22(10)16(23)15(19(4,5)6)21-18(26)27-20(7,8)9/h11-12,14-15H,1-10H3,(H,21,26)(H,24,25)/t14?,15-/m1/s1
InChIKeyUNHFGLBMJZHQMM-YSSOQSIOSA-N
XLogP3.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Related Compounds

tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 90700581
(E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161238662
(E,4S)-4-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 154932369
(4S)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90823572
(E)-4-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 143023455
(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58649961
(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 122442533
(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
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650436
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 86593139
(4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90994649

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 90424007) is 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is UNHFGLBMJZHQMM-YSSOQSIOSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-12(2)14(11-13(3)17(24)25)22(10)16(23)15(19(4,5)6)21-18(26)27-20(7,8)9/h11-12,14-15H,1-10H3,(H,21,26)(H,24,25)/t14?,15-/m1/s1.
What are the key properties of 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 384.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90424007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).