6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid

C14H28N2O3 — CID 65287702

IUPAC6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid
SMILESCCCCNC(=O)C(C)NCCC(C)CCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-5-9-16-14(19)12(3)15-10-8-11(2)6-7-13(17)18/h11-12,15H,4-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyDIESDYHDJZWISJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.77
Rot. Bonds11

About 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid

6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid (PubChem CID 65287702) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid
PubChem CID65287702
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid
SMILESCCCCNC(=O)C(C)NCCC(C)CCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-5-9-16-14(19)12(3)15-10-8-11(2)6-7-13(17)18/h11-12,15H,4-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyDIESDYHDJZWISJ-UHFFFAOYSA-N
XLogP1.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289945
4-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]butanoic acid
CID 43473353
2-(butylamino)-N-(3-methylbutyl)propanamide
CID 43112967
4,8-dimethyldodecanoic acid
CID 5282617
ethane;4-methyloctanoic acid
CID 171811977
N-butyl-2-[(3-hydroxy-4-methoxybutyl)amino]propanamide
CID 106246633
4-methyltetradecanoic acid
CID 23454322
2-[(3-amino-3-oxopropyl)amino]-N-pentylpropanamide
CID 43553504
4,8,12-trimethylnonadecanoic acid
CID 141295751
4,8-dimethylundecanoic acid
CID 25230729
N-butyl-2-[2-[ethyl(methyl)amino]ethylamino]propanamide
CID 62641738
4-methyloctanoic acid;nonanoic acid
CID 161166549

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid?
The IUPAC name of 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid (CID 65287702) is 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid is CCCCNC(=O)C(C)NCCC(C)CCC(=O)O.
What is the InChIKey of 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid?
The InChIKey is DIESDYHDJZWISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-5-9-16-14(19)12(3)15-10-8-11(2)6-7-13(17)18/h11-12,15H,4-10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid?
6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 65287702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).