[7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea

C17H33N3O3 — CID 158193813

IUPAC[7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea
SMILESCC(C)CC(N)C(=O)CC(CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-11(2)9-13(18)14(21)10-12(15(22)17(3,4)5)7-6-8-20-16(19)23/h11-13H,6-10,18H2,1-5H3,(H3,19,20,23)
InChIKeyZEDNVNNVUPECKD-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.00
Rot. Bonds10

About [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea

[7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea (PubChem CID 158193813) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea.

Molecular Properties

Compound Name[7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea
PubChem CID158193813
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name[7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea
SMILESCC(C)CC(N)C(=O)CC(CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-11(2)9-13(18)14(21)10-12(15(22)17(3,4)5)7-6-8-20-16(19)23/h11-13H,6-10,18H2,1-5H3,(H3,19,20,23)
InChIKeyZEDNVNNVUPECKD-UHFFFAOYSA-N
XLogP2.00
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea;N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-(2-methylpropyl)pentanamide
CID 162002055
(2S)-2-amino-4-methyl-N-(4-methylpentyl)pentanamide
CID 61158361
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
CID 90459681
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
(4-amino-5-oxohexyl)urea;ethane
CID 145237808
N-(1-acetamido-6,6-dimethyl-5-oxoheptan-4-yl)-4,4-dimethyl-2-propan-2-ylpentanamide;bis(2-amino-5-(4-aminobutyl)-7,7-dimethyl-1-phenyloctane-3,6-dione);7-amino-4-(4-aminobutyl)-2,2,8-trimethylnonane-3,6-dione;N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-propan-2-ylpentanamide;tris(2-methylpropane)
CID 161088654
2-(aminomethyl)-4,4-dimethyl-N-(4-methylpentyl)pentanamide
CID 107471697
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
4-methylhexylurea
CID 59582725
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
CID 146157203

Frequently Asked Questions

What is the IUPAC name of [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea?
The IUPAC name of [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea (CID 158193813) is [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea.
What is the SMILES notation for [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea?
The canonical SMILES for [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea is CC(C)CC(N)C(=O)CC(CCCNC(N)=O)C(=O)C(C)(C)C.
What is the InChIKey of [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea?
The InChIKey is ZEDNVNNVUPECKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-11(2)9-13(18)14(21)10-12(15(22)17(3,4)5)7-6-8-20-16(19)23/h11-13H,6-10,18H2,1-5H3,(H3,19,20,23).
What are the key properties of [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea?
[7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea has a molecular weight of 327.47 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea is sourced from PubChem (CID 158193813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).