2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid

C14H19BrN2O4S — CID 119212149

IUPAC2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CN(C)C(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H19BrN2O4S/c1-4-8(2)12(14(20)21)16-11(18)7-17(3)13(19)9-5-6-10(15)22-9/h5-6,8,12H,4,7H2,1-3H3,(H,16,18)(H,20,21)
InChIKeyWZEWJLQSXRKTFU-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.20
Rot. Bonds7

About 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 119212149) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid
PubChem CID119212149
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CN(C)C(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H19BrN2O4S/c1-4-8(2)12(14(20)21)16-11(18)7-17(3)13(19)9-5-6-10(15)22-9/h5-6,8,12H,4,7H2,1-3H3,(H,16,18)(H,20,21)
InChIKeyWZEWJLQSXRKTFU-UHFFFAOYSA-N
XLogP2.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid
CID 119188632
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926
2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid
CID 43171239
5-bromo-N-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 119501024
N-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 119640733
5-bromo-N-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 47276155
5-bromo-N-[2-(5-bromo-2-methoxyanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55905137
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 52671396
5-bromo-N-[2-(4-tert-butylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55822167
5-bromo-N-[2-[ethyl(2-ethylbutyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55873207
5-bromo-N-methyl-N-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]thiophene-2-carboxamide
CID 47278626

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid (CID 119212149) is 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CN(C)C(=O)c1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is WZEWJLQSXRKTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-4-8(2)12(14(20)21)16-11(18)7-17(3)13(19)9-5-6-10(15)22-9/h5-6,8,12H,4,7H2,1-3H3,(H,16,18)(H,20,21).
What are the key properties of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 391.29 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119212149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).