3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid

C17H23BrN2O4 — CID 119188757

IUPAC3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
SMILESCC(C)NC(=O)CCCC(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O4/c1-11(2)19-15(21)4-3-5-16(22)20-14(10-17(23)24)12-6-8-13(18)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyVIOGEZUIGVYELF-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.78
Rot. Bonds9

About 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid

3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid (PubChem CID 119188757) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
PubChem CID119188757
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
SMILESCC(C)NC(=O)CCCC(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O4/c1-11(2)19-15(21)4-3-5-16(22)20-14(10-17(23)24)12-6-8-13(18)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyVIOGEZUIGVYELF-UHFFFAOYSA-N
XLogP2.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
CID 75513310
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
CID 119188774
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
N-[(4-bromophenyl)-(pentanoylamino)methyl]pentanamide
CID 2526890
3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
CID 119209901
methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
CID 96528487
2-(4-bromophenyl)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]acetic acid
CID 119197902
3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid
CID 120516132
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid (CID 119188757) is 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid is CC(C)NC(=O)CCCC(=O)NC(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid?
The InChIKey is VIOGEZUIGVYELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-11(2)19-15(21)4-3-5-16(22)20-14(10-17(23)24)12-6-8-13(18)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid?
3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid has a molecular weight of 399.29 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 119188757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).