methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate

C12H15BrN2O3 — CID 114003913

IUPACmethyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H15BrN2O3/c1-18-11(16)3-2-6-15-12(17)8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6,14H2,1H3,(H,15,17)
InChIKeyASNLYEUUTONUPK-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.71
Rot. Bonds5

About methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate

methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate (PubChem CID 114003913) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
PubChem CID114003913
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Namemethyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H15BrN2O3/c1-18-11(16)3-2-6-15-12(17)8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6,14H2,1H3,(H,15,17)
InChIKeyASNLYEUUTONUPK-UHFFFAOYSA-N
XLogP1.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide
CID 114247757
3-amino-4-bromo-N-(7-methyloctyl)benzamide
CID 107813039
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
CID 103841612
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
CID 103752037
3-amino-4-bromo-N-hex-5-ynylbenzamide
CID 106208187
3-amino-4-bromo-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzamide
CID 55126476
3-amino-4-bromo-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 61092321
3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162952
4-amino-3-bromo-N-(3-methoxypropyl)benzamide
CID 54850356
3-amino-N-(4-amino-4-oxobutyl)-4-methoxybenzamide
CID 60864435

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate (CID 114003913) is methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate?
The InChIKey is ASNLYEUUTONUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-18-11(16)3-2-6-15-12(17)8-4-5-9(13)10(14)7-8/h4-5,7H,2-3,6,14H2,1H3,(H,15,17).
What are the key properties of methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate?
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate has a molecular weight of 315.17 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate is sourced from PubChem (CID 114003913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).