3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid

C12H18N2O3S — CID 64894505

IUPAC3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1cc(C(C)NC(=O)C(N)CC(=O)O)c(C)s1
InChIInChI=1S/C12H18N2O3S/c1-6-4-9(8(3)18-6)7(2)14-12(17)10(13)5-11(15)16/h4,7,10H,5,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyFTCVONDNVOWOER-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.34
Rot. Bonds5

About 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid

3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 64894505) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
PubChem CID64894505
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1cc(C(C)NC(=O)C(N)CC(=O)O)c(C)s1
InChIInChI=1S/C12H18N2O3S/c1-6-4-9(8(3)18-6)7(2)14-12(17)10(13)5-11(15)16/h4,7,10H,5,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyFTCVONDNVOWOER-UHFFFAOYSA-N
XLogP1.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
CID 61154263
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-hydroxyimino-2-methylpropanamide
CID 76926296
(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826866
N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]ethyl]-2-methylpropanamide
CID 86931458
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 51937959
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896852
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936594
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
CID 60782598
2-(azetidin-3-yl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propanamide
CID 116675057
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 71940856

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid (CID 64894505) is 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid is Cc1cc(C(C)NC(=O)C(N)CC(=O)O)c(C)s1.
What is the InChIKey of 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is FTCVONDNVOWOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-6-4-9(8(3)18-6)7(2)14-12(17)10(13)5-11(15)16/h4,7,10H,5,13H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64894505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).