(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid

C25H36N2O6 — CID 123282523

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C25H36N2O6/c1-24(2,3)32-22(30)26-16-8-7-11-18-12-9-13-19(17-18)14-10-15-20(21(28)29)27-23(31)33-25(4,5)6/h7,9-14,17,20H,8,15-16H2,1-6H3,(H,26,30)(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyBIXHWDFYKNBLJW-FQEVSTJZSA-N
MW460.57 g/mol
LogP5.00
Rot. Bonds9

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid (PubChem CID 123282523) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
PubChem CID123282523
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C25H36N2O6/c1-24(2,3)32-22(30)26-16-8-7-11-18-12-9-13-19(17-18)14-10-15-20(21(28)29)27-23(31)33-25(4,5)6/h7,9-14,17,20H,8,15-16H2,1-6H3,(H,26,30)(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyBIXHWDFYKNBLJW-FQEVSTJZSA-N
XLogP5.00
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid with MolForge

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Related Compounds

carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 161305895
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
CID 170491415
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid
CID 78088559
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
CID 170490850
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
CID 71501169
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
CID 170491480
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid (CID 123282523) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid is CC(C)(C)OC(=O)NCCC=Cc1cccc(C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid?
The InChIKey is BIXHWDFYKNBLJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-24(2,3)32-22(30)26-16-8-7-11-18-12-9-13-19(17-18)14-10-15-20(21(28)29)27-23(31)33-25(4,5)6/h7,9-14,17,20H,8,15-16H2,1-6H3,(H,26,30)(H,27,31)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid is sourced from PubChem (CID 123282523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).