2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid

C12H14N2O6S — CID 63651794

IUPAC2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
SMILESCN(CC(=O)N(CC(=O)O)CC(=O)O)C(=O)c1cccs1
InChIInChI=1S/C12H14N2O6S/c1-13(12(20)8-3-2-4-21-8)5-9(15)14(6-10(16)17)7-11(18)19/h2-4H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyLDNAHFGMKQVVPV-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.18
Rot. Bonds7

About 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid

2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid (PubChem CID 63651794) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
PubChem CID63651794
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
SMILESCN(CC(=O)N(CC(=O)O)CC(=O)O)C(=O)c1cccs1
InChIInChI=1S/C12H14N2O6S/c1-13(12(20)8-3-2-4-21-8)5-9(15)14(6-10(16)17)7-11(18)19/h2-4H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyLDNAHFGMKQVVPV-UHFFFAOYSA-N
XLogP-0.18
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butan-2-yl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 60829062
ethyl 2-[ethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetate
CID 61012379
N-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 79386751
N-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 79291050
N-[2-[2-hydroxyethyl(2-methoxyethyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 115772717
N-[2-[(3-amino-4-methylpentyl)-methylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide;hydrochloride
CID 119659146
2-hydroxy-3-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]propanoic acid
CID 66167883
N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide
CID 115611555
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
N,N-diethylthiophene-2-carboxamide
CID 962897
2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
CID 43171140
N-[2-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 48866071

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid (CID 63651794) is 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid is CN(CC(=O)N(CC(=O)O)CC(=O)O)C(=O)c1cccs1.
What is the InChIKey of 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid?
The InChIKey is LDNAHFGMKQVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-13(12(20)8-3-2-4-21-8)5-9(15)14(6-10(16)17)7-11(18)19/h2-4H,5-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid?
2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid has a molecular weight of 314.32 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 63651794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).