(2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid

C21H28N2O5 — CID 66795276

IUPAC(2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CCC2)cc1)C(=O)O
InChIInChI=1S/C21H28N2O5/c1-5-15(17(24)25)13-14-7-9-16(10-8-14)22-18(26)21(11-6-12-21)23-19(27)28-20(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)/b15-13+
InChIKeyPQOSPCIOJVQZEZ-FYWRMAATSA-N
MW388.46 g/mol
LogP3.95
Rot. Bonds6

About (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid

(2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid (PubChem CID 66795276) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
PubChem CID66795276
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CCC2)cc1)C(=O)O
InChIInChI=1S/C21H28N2O5/c1-5-15(17(24)25)13-14-7-9-16(10-8-14)22-18(26)21(11-6-12-21)23-19(27)28-20(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)/b15-13+
InChIKeyPQOSPCIOJVQZEZ-FYWRMAATSA-N
XLogP3.95
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid with MolForge

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Related Compounds

ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate
CID 58826723
2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid
CID 66795676
tert-butyl N-[1-(phenylcarbamoylcarbamoyl)cyclobutyl]carbamate
CID 70294522
tert-butyl N-[4-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 66921345
tert-butyl N-[3-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 86716672
tert-butyl N-[1-[[(5R)-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]cyclobutyl]carbamate
CID 146205331
tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 86883181
2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
CID 66795491
tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 86883194
3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
CID 66935047
tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate
CID 66620541
tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate
CID 170945244

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid (CID 66795276) is (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid is CC/C(=C\c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CCC2)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid?
The InChIKey is PQOSPCIOJVQZEZ-FYWRMAATSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-5-15(17(24)25)13-14-7-9-16(10-8-14)22-18(26)21(11-6-12-21)23-19(27)28-20(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)/b15-13+.
What are the key properties of (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid?
(2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid has a molecular weight of 388.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 66795276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).