(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid

C15H18BrNO4S — CID 125136907

IUPAC(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N[C@]2(C(=O)O)CCSC2)cc1Br
InChIInChI=1S/C15H18BrNO4S/c1-21-12-4-2-10(8-11(12)16)3-5-13(18)17-15(14(19)20)6-7-22-9-15/h2,4,8H,3,5-7,9H2,1H3,(H,17,18)(H,19,20)/t15-/m1/s1
InChIKeyWQQWBLGCNOKYDL-OAHLLOKOSA-N
MW388.28 g/mol
LogP2.47
Rot. Bonds6

About (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid

(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid (PubChem CID 125136907) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
PubChem CID125136907
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Name(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N[C@]2(C(=O)O)CCSC2)cc1Br
InChIInChI=1S/C15H18BrNO4S/c1-21-12-4-2-10(8-11(12)16)3-5-13(18)17-15(14(19)20)6-7-22-9-15/h2,4,8H,3,5-7,9H2,1H3,(H,17,18)(H,19,20)/t15-/m1/s1
InChIKeyWQQWBLGCNOKYDL-OAHLLOKOSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176805
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 129367837
(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148894
(3R)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148893
N-[2-(aminomethyl)cyclopentyl]-3-(3-bromo-4-methoxyphenyl)propanamide
CID 119601994
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]benzohydrazide
CID 35556165
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate
CID 99788832

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid (CID 125136907) is (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid is COc1ccc(CCC(=O)N[C@]2(C(=O)O)CCSC2)cc1Br.
What is the InChIKey of (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid?
The InChIKey is WQQWBLGCNOKYDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c1-21-12-4-2-10(8-11(12)16)3-5-13(18)17-15(14(19)20)6-7-22-9-15/h2,4,8H,3,5-7,9H2,1H3,(H,17,18)(H,19,20)/t15-/m1/s1.
What are the key properties of (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid?
(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid has a molecular weight of 388.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid is sourced from PubChem (CID 125136907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).