3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid

C11H16N2O3S — CID 115181342

IUPAC3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1ccsc1CCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7-3-5-17-9(7)2-4-13-11(16)8(12)6-10(14)15/h3,5,8H,2,4,6,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyDERBDCQWFCIQPN-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.52
Rot. Bonds6

About 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid

3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 115181342) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid
PubChem CID115181342
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1ccsc1CCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7-3-5-17-9(7)2-4-13-11(16)8(12)6-10(14)15/h3,5,8H,2,4,6,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyDERBDCQWFCIQPN-UHFFFAOYSA-N
XLogP0.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methoxy-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 120993978
2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 115164366
4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 122008876
methyl N-[2-(3-methylthiophen-2-yl)ethyl]carbamate
CID 115190738
(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 115177301
2-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]acetamide
CID 115152050
methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate
CID 115142589
3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115241731
4-amino-N-[2-(3-methylthiophen-2-yl)ethyl]butanamide
CID 115155462
3-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 115153356
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331
N-[2-(3-methylthiophen-2-yl)ethyl]azetidine-3-carboxamide
CID 115159059

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid (CID 115181342) is 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid is Cc1ccsc1CCNC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is DERBDCQWFCIQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7-3-5-17-9(7)2-4-13-11(16)8(12)6-10(14)15/h3,5,8H,2,4,6,12H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 256.33 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115181342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).