ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate

C16H21BrN2O4 — CID 40803216

IUPACethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](Br)CC)cc1
InChIInChI=1S/C16H21BrN2O4/c1-3-13(17)15(21)18-10-9-14(20)19-12-7-5-11(6-8-12)16(22)23-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyZERLPQYZJDNUKT-ZDUSSCGKSA-N
MW385.26 g/mol
LogP2.48
Rot. Bonds8

About ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate

ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate (PubChem CID 40803216) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate
PubChem CID40803216
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Nameethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](Br)CC)cc1
InChIInChI=1S/C16H21BrN2O4/c1-3-13(17)15(21)18-10-9-14(20)19-12-7-5-11(6-8-12)16(22)23-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyZERLPQYZJDNUKT-ZDUSSCGKSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide
CID 40803225
ethyl 4-(3-benzamidopropanoylamino)benzoate
CID 8885472
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
(2R)-5-(4-ethoxycarbonylanilino)-2-ethyl-5-oxopentanoate
CID 6957061
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate (CID 40803216) is ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](Br)CC)cc1.
What is the InChIKey of ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate?
The InChIKey is ZERLPQYZJDNUKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21BrN2O4/c1-3-13(17)15(21)18-10-9-14(20)19-12-7-5-11(6-8-12)16(22)23-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate?
ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate has a molecular weight of 385.26 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 40803216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).