4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid

C16H31N3O3 — CID 122022777

IUPAC4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)(CCN1CCCCCC1)NC(=O)NCCCC(=O)O
InChIInChI=1S/C16H31N3O3/c1-16(2,9-13-19-11-5-3-4-6-12-19)18-15(22)17-10-7-8-14(20)21/h3-13H2,1-2H3,(H,20,21)(H2,17,18,22)
InChIKeyAJHUTCRABAQUQB-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.20
Rot. Bonds8

About 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid

4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid (PubChem CID 122022777) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid
PubChem CID122022777
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Name4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)(CCN1CCCCCC1)NC(=O)NCCCC(=O)O
InChIInChI=1S/C16H31N3O3/c1-16(2,9-13-19-11-5-3-4-6-12-19)18-15(22)17-10-7-8-14(20)21/h3-13H2,1-2H3,(H,20,21)(H2,17,18,22)
InChIKeyAJHUTCRABAQUQB-UHFFFAOYSA-N
XLogP2.20
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid with MolForge

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Related Compounds

4-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)pentanoic acid
CID 62050392
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 43579827
3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 64700080
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
CID 53211701
N-(2-methyl-4-piperidin-1-ylbutan-2-yl)prop-2-enamide
CID 7241619
4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222819
3,3-dimethyl-5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 62933528
3-(tert-butylamino)-N-(3-piperidin-1-ylpropyl)propanamide
CID 60851294
4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 61408408
4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid
CID 64576045

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid (CID 122022777) is 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid is CC(C)(CCN1CCCCCC1)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is AJHUTCRABAQUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-16(2,9-13-19-11-5-3-4-6-12-19)18-15(22)17-10-7-8-14(20)21/h3-13H2,1-2H3,(H,20,21)(H2,17,18,22).
What are the key properties of 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid?
4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 313.44 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122022777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).