4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid

C21H38N4O7 — CID 10671574

IUPAC4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N4O7/c1-20(2,3)31-18(29)24-17(25-19(30)32-21(4,5)6)23-14-10-8-7-9-13-22-15(26)11-12-16(27)28/h7-14H2,1-6H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30)
InChIKeySOLIHNPRTGUYLV-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.93
Rot. Bonds10

About 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid

4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid (PubChem CID 10671574) has the molecular formula C21H38N4O7 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid
PubChem CID10671574
Molecular FormulaC21H38N4O7
Molecular Weight458.56 g/mol
Exact Mass458.27
IUPAC Name4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N4O7/c1-20(2,3)31-18(29)24-17(25-19(30)32-21(4,5)6)23-14-10-8-7-9-13-22-15(26)11-12-16(27)28/h7-14H2,1-6H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30)
InChIKeySOLIHNPRTGUYLV-UHFFFAOYSA-N
XLogP2.93
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid
CID 135019418
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10789451
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-(4-oxopentanoylamino)butyl]carbamimidoyl]carbamate
CID 60022451
tert-butyl N-[4-[[4-[6-[[(hydroxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-4-oxobutanoyl]amino]butyl]-N-[3-(methylamino)propyl]carbamate
CID 88400893
5-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid
CID 10552406
4-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid
CID 10576480
2-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid
CID 10600513
Ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate
CID 10648642
tert-butyl N-[3-[4-[[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoyl]amino]butylamino]propyl]carbamate
CID 10842321

Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid (CID 10671574) is 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid?
The InChIKey is SOLIHNPRTGUYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O7/c1-20(2,3)31-18(29)24-17(25-19(30)32-21(4,5)6)23-14-10-8-7-9-13-22-15(26)11-12-16(27)28/h7-14H2,1-6H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30).
What are the key properties of 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid?
4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid has a molecular weight of 458.56 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10671574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).