propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate

C16H21BrN2O4 — CID 51256412

IUPACpropan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O4/c1-11(2)23-15(21)8-10-18-14(20)7-9-19-16(22)12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H,19,22)
InChIKeyVLCNHPDPXQDNEE-UHFFFAOYSA-N
MW385.26 g/mol
LogP2.03
Rot. Bonds8

About propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate

propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate (PubChem CID 51256412) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate
PubChem CID51256412
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Namepropan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O4/c1-11(2)23-15(21)8-10-18-14(20)7-9-19-16(22)12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H,19,22)
InChIKeyVLCNHPDPXQDNEE-UHFFFAOYSA-N
XLogP2.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-(4-benzamidobutanoylamino)propanoate
CID 51256546
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574552
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574554
4-bromo-N-[3-[2-(methylamino)ethylamino]-3-oxopropyl]benzamide;hydrochloride
CID 119503431
4-bromo-N-[3-[2-(methylamino)propylamino]-3-oxopropyl]benzamide
CID 120831395
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574591
4-bromo-N-[3-oxo-3-[2-(4-propan-2-ylphenyl)ethylamino]propyl]benzamide
CID 24683750
4-bromo-N-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]benzamide
CID 55796575
4-bromo-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 24636628
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
N-[3-(3-aminopropylamino)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119408124
[2-(dimethylamino)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574417

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate?
The IUPAC name of propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate (CID 51256412) is propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate?
The canonical SMILES for propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate is CC(C)OC(=O)CCNC(=O)CCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate?
The InChIKey is VLCNHPDPXQDNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4/c1-11(2)23-15(21)8-10-18-14(20)7-9-19-16(22)12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H,19,22).
What are the key properties of propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate?
propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate has a molecular weight of 385.26 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate is sourced from PubChem (CID 51256412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).