ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate

C15H21BrN2O3 — CID 107143990

IUPACethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C(=O)OCC)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-3-5-6-12(17)14(19)18-13-8-7-10(9-11(13)16)15(20)21-4-2/h7-9,12H,3-6,17H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyTWOMWSWBUGGVMH-LBPRGKRZSA-N
MW357.25 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate

ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate (PubChem CID 107143990) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
PubChem CID107143990
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Nameethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C(=O)OCC)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-3-5-6-12(17)14(19)18-13-8-7-10(9-11(13)16)15(20)21-4-2/h7-9,12H,3-6,17H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyTWOMWSWBUGGVMH-LBPRGKRZSA-N
XLogP3.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
CID 60852067
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
CID 104907184
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
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ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate
CID 119262529
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
2-amino-N-(5-bromo-2-methylphenyl)hexanamide
CID 60854245

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate?
The IUPAC name of ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate (CID 107143990) is ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate is CCCC[C@H](N)C(=O)Nc1ccc(C(=O)OCC)cc1Br.
What is the InChIKey of ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate?
The InChIKey is TWOMWSWBUGGVMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-5-6-12(17)14(19)18-13-8-7-10(9-11(13)16)15(20)21-4-2/h7-9,12H,3-6,17H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate?
ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate has a molecular weight of 357.25 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate is sourced from PubChem (CID 107143990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).