6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid

C15H28N2O4 — CID 61378859

IUPAC6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid
SMILESCC(C)CN(CC(C)C)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C15H28N2O4/c1-11(2)9-17(10-12(3)4)15(21)16-13(18)7-5-6-8-14(19)20/h11-12H,5-10H2,1-4H3,(H,19,20)(H,16,18,21)
InChIKeyQIPMPOJEOMXDPV-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.48
Rot. Bonds9

About 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid

6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 61378859) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid
PubChem CID61378859
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid
SMILESCC(C)CN(CC(C)C)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C15H28N2O4/c1-11(2)9-17(10-12(3)4)15(21)16-13(18)7-5-6-8-14(19)20/h11-12H,5-10H2,1-4H3,(H,19,20)(H,16,18,21)
InChIKeyQIPMPOJEOMXDPV-UHFFFAOYSA-N
XLogP2.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[methyl(propan-2-yl)carbamoyl]amino]-6-oxohexanoic acid
CID 43447310
3-[bis(2-methylpropyl)carbamoylamino]propanoic acid
CID 61378500
5-(dibutylcarbamoylamino)-5-oxopentanoic acid
CID 28983456
6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid
CID 102994623
6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
CID 63228435
6-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
CID 61452796
4-[[methyl(2-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43296183
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62966207
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
5-[[ethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43263658
5-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-5-oxopentanoic acid
CID 102994626
4-[bis(2-methylpropyl)carbamoylamino]-4-methylpentanoic acid
CID 62049660

Frequently Asked Questions

What is the IUPAC name of 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid (CID 61378859) is 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid is CC(C)CN(CC(C)C)C(=O)NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is QIPMPOJEOMXDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-11(2)9-17(10-12(3)4)15(21)16-13(18)7-5-6-8-14(19)20/h11-12H,5-10H2,1-4H3,(H,19,20)(H,16,18,21).
What are the key properties of 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid?
6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 300.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 61378859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).