1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate

C13H23NO5 — CID 126495759

IUPAC1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate
SMILESCCC(=O)NCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C13H23NO5/c1-4-11(15)14-8-5-9-18-12(16)6-7-13(17)19-10(2)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyCRWBFUXYQIHRFO-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.18
Rot. Bonds9

About 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate

1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate (PubChem CID 126495759) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate
PubChem CID126495759
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate
SMILESCCC(=O)NCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C13H23NO5/c1-4-11(15)14-8-5-9-18-12(16)6-7-13(17)19-10(2)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyCRWBFUXYQIHRFO-UHFFFAOYSA-N
XLogP1.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-oxo-4-(4-prop-2-enoyloxybutylamino)butanoate
CID 59532817
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
N-[3-(2-methylpropoxy)propyl]propanamide
CID 60705995
N-(3-hydroperoxypropyl)propanamide
CID 59935072
propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 59532979
1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate
CID 170008540
propan-2-yl 4-(methoxycarbonylamino)butanoate
CID 14940599
(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid
CID 88681060
ethane;N-[3-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]propyl]propanamide
CID 166555356
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate?
The IUPAC name of 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate (CID 126495759) is 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate.
What is the SMILES notation for 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate?
The canonical SMILES for 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate is CCC(=O)NCCCOC(=O)CCC(=O)OC(C)C.
What is the InChIKey of 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate?
The InChIKey is CRWBFUXYQIHRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-4-11(15)14-8-5-9-18-12(16)6-7-13(17)19-10(2)3/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate?
1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate has a molecular weight of 273.33 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate is sourced from PubChem (CID 126495759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).