ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate

C14H19BrN2O3S — CID 104907184

IUPACethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](N)CCSC)c(Br)c1
InChIInChI=1S/C14H19BrN2O3S/c1-3-20-14(19)9-4-5-12(10(15)8-9)17-13(18)11(16)6-7-21-2/h4-5,8,11H,3,6-7,16H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyUCFZUVIMNWKTNI-LLVKDONJSA-N
MW375.29 g/mol
LogP2.64
Rot. Bonds7

About ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate

ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate (PubChem CID 104907184) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
PubChem CID104907184
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Nameethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](N)CCSC)c(Br)c1
InChIInChI=1S/C14H19BrN2O3S/c1-3-20-14(19)9-4-5-12(10(15)8-9)17-13(18)11(16)6-7-21-2/h4-5,8,11H,3,6-7,16H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyUCFZUVIMNWKTNI-LLVKDONJSA-N
XLogP2.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate with MolForge

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Related Compounds

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ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
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ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
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ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
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(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
ethyl 3-(2-aminopentanoylamino)-4-(ethylamino)benzoate
CID 119262529
methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
CID 104907294
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
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(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide
CID 103413900
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate?
The IUPAC name of ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate (CID 104907184) is ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate is CCOC(=O)c1ccc(NC(=O)[C@H](N)CCSC)c(Br)c1.
What is the InChIKey of ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate?
The InChIKey is UCFZUVIMNWKTNI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-3-20-14(19)9-4-5-12(10(15)8-9)17-13(18)11(16)6-7-21-2/h4-5,8,11H,3,6-7,16H2,1-2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate?
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate has a molecular weight of 375.29 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate is sourced from PubChem (CID 104907184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).