2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid

C12H14N2O6S — CID 63645564

IUPAC2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCNC(=O)c1ccsc1
InChIInChI=1S/C12H14N2O6S/c15-9(14(5-10(16)17)6-11(18)19)1-3-13-12(20)8-2-4-21-7-8/h2,4,7H,1,3,5-6H2,(H,13,20)(H,16,17)(H,18,19)
InChIKeyDZGXEXBHQINFIF-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.13
Rot. Bonds8

About 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid

2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid (PubChem CID 63645564) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid
PubChem CID63645564
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCNC(=O)c1ccsc1
InChIInChI=1S/C12H14N2O6S/c15-9(14(5-10(16)17)6-11(18)19)1-3-13-12(20)8-2-4-21-7-8/h2,4,7H,1,3,5-6H2,(H,13,20)(H,16,17)(H,18,19)
InChIKeyDZGXEXBHQINFIF-UHFFFAOYSA-N
XLogP-0.13
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 78803647
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
3-[cyclopropyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]propanoic acid
CID 60844519
N-[3-[methoxy(methyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 60656257
methyl 2-[propyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetate
CID 61224315
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[3-[butan-2-yl(methyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 134006121
N-[3-[2-hydroxyethyl(2-methoxyethyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 115772753
N-[3-(N-benzylanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 24555383
N-[3-[3-aminopropyl(benzyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 120648959
2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid
CID 61263000
N-[3-[3-aminopropyl(benzyl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride
CID 120648958

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid (CID 63645564) is 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)CCNC(=O)c1ccsc1.
What is the InChIKey of 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid?
The InChIKey is DZGXEXBHQINFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-9(14(5-10(16)17)6-11(18)19)1-3-13-12(20)8-2-4-21-7-8/h2,4,7H,1,3,5-6H2,(H,13,20)(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid?
2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid has a molecular weight of 314.32 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(thiophene-3-carbonylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 63645564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).