4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid

C12H18N2O3S — CID 65241327

IUPAC4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid
SMILESCc1cc(CNC(=O)C(N)CCC(=O)O)sc1C
InChIInChI=1S/C12H18N2O3S/c1-7-5-9(18-8(7)2)6-14-12(17)10(13)3-4-11(15)16/h5,10H,3-4,6,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGONSSHDHFFVINN-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.17
Rot. Bonds6

About 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid

4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid (PubChem CID 65241327) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid
PubChem CID65241327
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid
SMILESCc1cc(CNC(=O)C(N)CCC(=O)O)sc1C
InChIInChI=1S/C12H18N2O3S/c1-7-5-9(18-8(7)2)6-14-12(17)10(13)3-4-11(15)16/h5,10H,3-4,6,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGONSSHDHFFVINN-UHFFFAOYSA-N
XLogP1.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]pentanamide
CID 65241375
2-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-phenylacetamide
CID 65241218
(2S)-2-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-phenylacetamide
CID 104898011
2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide
CID 107905367
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77061716
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-thiomorpholin-4-ylpropanamide
CID 166190895
2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570047
2-acetamido-N-[(4,5-dimethylthiophen-2-yl)methyl]-3-sulfanylpropanamide
CID 107769625
4-amino-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-oxopentanoic acid
CID 79235985
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]propanamide
CID 65245641
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66166580

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid (CID 65241327) is 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid is Cc1cc(CNC(=O)C(N)CCC(=O)O)sc1C.
What is the InChIKey of 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is GONSSHDHFFVINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7-5-9(18-8(7)2)6-14-12(17)10(13)3-4-11(15)16/h5,10H,3-4,6,13H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid?
4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 65241327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).