methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate

C15H12Br3NO3S — CID 110192016

IUPACmethyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1sc(Br)c(Br)c1Br
InChIInChI=1S/C15H12Br3NO3S/c1-22-15(21)9(7-8-5-3-2-4-6-8)19-14(20)12-10(16)11(17)13(18)23-12/h2-6,9H,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyJAZIVNGEQQUIPB-VIFPVBQESA-N
MW526.04 g/mol
LogP4.55
Rot. Bonds5

About methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate

methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate (PubChem CID 110192016) has the molecular formula C15H12Br3NO3S and a molecular weight of 526.04 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate
PubChem CID110192016
Molecular FormulaC15H12Br3NO3S
Molecular Weight526.04 g/mol
Exact Mass522.81
IUPAC Namemethyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1sc(Br)c(Br)c1Br
InChIInChI=1S/C15H12Br3NO3S/c1-22-15(21)9(7-8-5-3-2-4-6-8)19-14(20)12-10(16)11(17)13(18)23-12/h2-6,9H,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyJAZIVNGEQQUIPB-VIFPVBQESA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
[4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid
CID 69021694
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 20624242
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate
CID 10914020
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane
CID 139079471
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate (CID 110192016) is methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1sc(Br)c(Br)c1Br.
What is the InChIKey of methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate?
The InChIKey is JAZIVNGEQQUIPB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12Br3NO3S/c1-22-15(21)9(7-8-5-3-2-4-6-8)19-14(20)12-10(16)11(17)13(18)23-12/h2-6,9H,7H2,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate?
methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate has a molecular weight of 526.04 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 110192016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).