(2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid

C13H16BrNO5S — CID 63307425

IUPAC(2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C13H16BrNO5S/c1-20-12(17)7-9(13(18)19)15-11(16)4-2-3-8-5-6-10(14)21-8/h5-6,9H,2-4,7H2,1H3,(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyOQUQYTWOQSSSRI-VIFPVBQESA-N
MW378.24 g/mol
LogP1.97
Rot. Bonds8

About (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307425) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307425
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name(2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C13H16BrNO5S/c1-20-12(17)7-9(13(18)19)15-11(16)4-2-3-8-5-6-10(14)21-8/h5-6,9H,2-4,7H2,1H3,(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyOQUQYTWOQSSSRI-VIFPVBQESA-N
XLogP1.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid
CID 43171463
2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid
CID 43171239
4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid
CID 81063121
4-(5-bromothiophen-2-yl)-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]butanamide
CID 78875354
propan-2-yl 4-(5-bromothiophen-2-yl)butanoate
CID 112723023
(2R)-4-methyl-2-[4-(5-methylthiophen-2-yl)butanoylamino]pentanoic acid
CID 119364370
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
4-(5-bromothiophen-2-yl)-N-(1-thiophen-2-ylpropan-2-yl)butanamide
CID 78861198
4-(5-bromothiophen-2-yl)-N-(2-hydroxybutyl)butanamide
CID 113492709
tert-butyl 4-(5-bromothiophen-2-yl)butanoate
CID 79494944
4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid (CID 63307425) is (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)CCCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is OQUQYTWOQSSSRI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-20-12(17)7-9(13(18)19)15-11(16)4-2-3-8-5-6-10(14)21-8/h5-6,9H,2-4,7H2,1H3,(H,15,16)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).