2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid

C14H19BrN2O4S — CID 119188632

IUPAC2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CN(C)C(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H19BrN2O4S/c1-8(2)6-9(14(20)21)16-12(18)7-17(3)13(19)10-4-5-11(15)22-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)(H,20,21)
InChIKeyJRYDLKKMPBXINK-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.20
Rot. Bonds7

About 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 119188632) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid
PubChem CID119188632
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CN(C)C(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H19BrN2O4S/c1-8(2)6-9(14(20)21)16-12(18)7-17(3)13(19)10-4-5-11(15)22-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)(H,20,21)
InChIKeyJRYDLKKMPBXINK-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]-3-methylpentanoic acid
CID 119212149
5-bromo-N-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 119501024
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 61155503
N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 52671396
N-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 119640733
5-bromo-N-[2-(4-tert-butylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55822167
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-methyl-N-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]thiophene-2-carboxamide
CID 47278626
5-bromo-N-(3-hydroxybutyl)-N-methylthiophene-2-carboxamide
CID 111695665
N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 55883523
5-bromo-N-methyl-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]thiophene-2-carboxamide
CID 47051943
5-bromo-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 27794621

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid (CID 119188632) is 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(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]-4-methylpentanoic acid?
The InChIKey is JRYDLKKMPBXINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-8(2)6-9(14(20)21)16-12(18)7-17(3)13(19)10-4-5-11(15)22-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)(H,20,21).
What are the key properties of 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-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]-4-methylpentanoic acid is sourced from PubChem (CID 119188632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).