(2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid

C14H17BrN2O4S — CID 99639632

IUPAC(2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(Br)s1)C(=O)N1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H17BrN2O4S/c1-8(16-12(18)10-5-6-11(15)22-10)13(19)17-7-3-2-4-9(17)14(20)21/h5-6,8-9H,2-4,7H2,1H3,(H,16,18)(H,20,21)/t8-,9+/m0/s1
InChIKeyDYHALNIXUNBGJC-DTWKUNHWSA-N
MW389.27 g/mol
LogP2.09
Rot. Bonds4

About (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid

(2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid (PubChem CID 99639632) has the molecular formula C14H17BrN2O4S and a molecular weight of 389.27 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid
PubChem CID99639632
Molecular FormulaC14H17BrN2O4S
Molecular Weight389.27 g/mol
Exact Mass388.01
IUPAC Name(2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(Br)s1)C(=O)N1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H17BrN2O4S/c1-8(16-12(18)10-5-6-11(15)22-10)13(19)17-7-3-2-4-9(17)14(20)21/h5-6,8-9H,2-4,7H2,1H3,(H,16,18)(H,20,21)/t8-,9+/m0/s1
InChIKeyDYHALNIXUNBGJC-DTWKUNHWSA-N
XLogP2.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 102559913
(2R)-1-[2-(thiophene-2-carbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 79035200
5-bromo-N-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 55822134
methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 155418076
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
5-bromo-N-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 111561729
5-bromo-N-[1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55832880
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119520209
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119412744
5-bromo-N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 119492735
(2R)-1-[2-[(2,3-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119372200
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid (CID 99639632) is (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid is C[C@H](NC(=O)c1ccc(Br)s1)C(=O)N1CCCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid?
The InChIKey is DYHALNIXUNBGJC-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H17BrN2O4S/c1-8(16-12(18)10-5-6-11(15)22-10)13(19)17-7-3-2-4-9(17)14(20)21/h5-6,8-9H,2-4,7H2,1H3,(H,16,18)(H,20,21)/t8-,9+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 389.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 99639632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).