benzene;methanol;methyl 2-(butanoylamino)butanoate

C23H37NO5 — CID 91491513

IUPACbenzene;methanol;methyl 2-(butanoylamino)butanoate
SMILESCCCC(=O)NC(CC)C(=O)OC.CO.CO.c1ccccc1.c1ccccc1
InChIInChI=1S/C9H17NO3.2C6H6.2CH4O/c1-4-6-8(11)10-7(5-2)9(12)13-3;2*1-2-4-6-5-3-1;2*1-2/h7H,4-6H2,1-3H3,(H,10,11);2*1-6H;2*2H,1H3
InChIKeyKOWYROQLHRAPDI-UHFFFAOYSA-N
MW407.55 g/mol
LogP3.44
Rot. Bonds5

About benzene;methanol;methyl 2-(butanoylamino)butanoate

benzene;methanol;methyl 2-(butanoylamino)butanoate (PubChem CID 91491513) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is benzene;methanol;methyl 2-(butanoylamino)butanoate.

Molecular Properties

Compound Namebenzene;methanol;methyl 2-(butanoylamino)butanoate
PubChem CID91491513
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Namebenzene;methanol;methyl 2-(butanoylamino)butanoate
SMILESCCCC(=O)NC(CC)C(=O)OC.CO.CO.c1ccccc1.c1ccccc1
InChIInChI=1S/C9H17NO3.2C6H6.2CH4O/c1-4-6-8(11)10-7(5-2)9(12)13-3;2*1-2-4-6-5-3-1;2*1-2/h7H,4-6H2,1-3H3,(H,10,11);2*1-6H;2*2H,1H3
InChIKeyKOWYROQLHRAPDI-UHFFFAOYSA-N
XLogP3.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[4-[tert-butyl(diphenyl)silyl]oxybutanoylamino]-3-hydroxypropanoate
CID 11026635
(s)-Dimethyl 2-(3-(phenyltellanyl)propanamido)succinate
CID 50994666
Methyl 3-methyl-2-(3-phenyltellanylpropanoylamino)butanoate
CID 74407382
Methyl 3-methyl-2-(4-phenyltellanylbutanoylamino)butanoate
CID 74407383
4-Methoxy-4-oxo-3-(3-phenyltellanylpropanoylamino)butanoic acid
CID 74407424
3-(diphenylchlorostannyl)-N-acetylalanine ethyl ester
CID 129842454
methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate
CID 10788125
2-Acetamido-3-diphenylphosphorylbutanoic acid
CID 9946137
2-Acetamido-3-hydroxybutanoic acid;benzene
CID 68646980
benzene;methanol;N-(3-oxobutan-2-yl)propanamide
CID 90765052
Benzene;methoxymethane;methyl 2-(propanoylamino)butanoate
CID 91230896
methyl (2S)-2-[4-[tert-butyl(diphenyl)silyl]oxybutanoylamino]-3-hydroxypropanoate
CID 102399049

Frequently Asked Questions

What is the IUPAC name of benzene;methanol;methyl 2-(butanoylamino)butanoate?
The IUPAC name of benzene;methanol;methyl 2-(butanoylamino)butanoate (CID 91491513) is benzene;methanol;methyl 2-(butanoylamino)butanoate.
What is the SMILES notation for benzene;methanol;methyl 2-(butanoylamino)butanoate?
The canonical SMILES for benzene;methanol;methyl 2-(butanoylamino)butanoate is CCCC(=O)NC(CC)C(=O)OC.CO.CO.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;methanol;methyl 2-(butanoylamino)butanoate?
The InChIKey is KOWYROQLHRAPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.2C6H6.2CH4O/c1-4-6-8(11)10-7(5-2)9(12)13-3;2*1-2-4-6-5-3-1;2*1-2/h7H,4-6H2,1-3H3,(H,10,11);2*1-6H;2*2H,1H3.
What are the key properties of benzene;methanol;methyl 2-(butanoylamino)butanoate?
benzene;methanol;methyl 2-(butanoylamino)butanoate has a molecular weight of 407.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methanol;methyl 2-(butanoylamino)butanoate is sourced from PubChem (CID 91491513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).