butyl (3S)-3-(butanoylamino)-4-methylpentanoate

C14H27NO3 — CID 102246803

IUPACbutyl (3S)-3-(butanoylamino)-4-methylpentanoate
SMILESCCCCOC(=O)C[C@H](NC(=O)CCC)C(C)C
InChIInChI=1S/C14H27NO3/c1-5-7-9-18-14(17)10-12(11(3)4)15-13(16)8-6-2/h11-12H,5-10H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyDDLLOZNSPKIOFL-LBPRGKRZSA-N
MW257.37 g/mol
LogP2.66
Rot. Bonds9

About butyl (3S)-3-(butanoylamino)-4-methylpentanoate

butyl (3S)-3-(butanoylamino)-4-methylpentanoate (PubChem CID 102246803) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is butyl (3S)-3-(butanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namebutyl (3S)-3-(butanoylamino)-4-methylpentanoate
PubChem CID102246803
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namebutyl (3S)-3-(butanoylamino)-4-methylpentanoate
SMILESCCCCOC(=O)C[C@H](NC(=O)CCC)C(C)C
InChIInChI=1S/C14H27NO3/c1-5-7-9-18-14(17)10-12(11(3)4)15-13(16)8-6-2/h11-12H,5-10H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyDDLLOZNSPKIOFL-LBPRGKRZSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl (3S)-3-(butanoylamino)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-3-(butanoylamino)-4-methylpentanoate
CID 102302423
ethyl (3S)-3-(butanoylamino)-4-ethylhexanoate
CID 102302426
butyl 2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetate
CID 79248871
undecyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709435
nonyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709301
dibutyl heptadecanedioate
CID 87117348
dibutyl 3-propan-2-ylhexadecanedioate
CID 87117021
heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate
CID 91706354
butyl butanoate;propane-1,2-diol
CID 159909381
azane;2,3-dimethylbutane;dodecyl octadecanoate
CID 134501385
butyl pentacosanoate
CID 54548273
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-(butanoylamino)-4-methylpentanoate?
The IUPAC name of butyl (3S)-3-(butanoylamino)-4-methylpentanoate (CID 102246803) is butyl (3S)-3-(butanoylamino)-4-methylpentanoate.
What is the SMILES notation for butyl (3S)-3-(butanoylamino)-4-methylpentanoate?
The canonical SMILES for butyl (3S)-3-(butanoylamino)-4-methylpentanoate is CCCCOC(=O)C[C@H](NC(=O)CCC)C(C)C.
What is the InChIKey of butyl (3S)-3-(butanoylamino)-4-methylpentanoate?
The InChIKey is DDLLOZNSPKIOFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-7-9-18-14(17)10-12(11(3)4)15-13(16)8-6-2/h11-12H,5-10H2,1-4H3,(H,15,16)/t12-/m0/s1.
What are the key properties of butyl (3S)-3-(butanoylamino)-4-methylpentanoate?
butyl (3S)-3-(butanoylamino)-4-methylpentanoate has a molecular weight of 257.37 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-(butanoylamino)-4-methylpentanoate is sourced from PubChem (CID 102246803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).