methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate

C10H14N2O3S — CID 79023231

IUPACmethyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
SMILESCC[C@H](N)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C10H14N2O3S/c1-3-6(11)9(13)12-7-4-5-16-8(7)10(14)15-2/h4-6H,3,11H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyXSIQUEQKECFAPC-LURJTMIESA-N
MW242.30 g/mol
LogP1.21
Rot. Bonds4

About methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate

methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate (PubChem CID 79023231) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
PubChem CID79023231
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
SMILESCC[C@H](N)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C10H14N2O3S/c1-3-6(11)9(13)12-7-4-5-16-8(7)10(14)15-2/h4-6H,3,11H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyXSIQUEQKECFAPC-LURJTMIESA-N
XLogP1.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 896080
methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate
CID 65228982
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]thiophene-2-carboxylate
CID 65228981
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
methyl 3-[(2-bromo-3-methylbutanoyl)amino]thiophene-2-carboxylate
CID 43130541
methyl 3-[(2-amino-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 79805278
(2R)-2-amino-3-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141784
methyl 3-[[2-(ethylamino)-2-methylpropanoyl]amino]thiophene-2-carboxylate
CID 62836849
methyl 3-(2-cyclopropylpropanoylamino)thiophene-2-carboxylate
CID 79506555
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate (CID 79023231) is methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate is CC[C@H](N)C(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate?
The InChIKey is XSIQUEQKECFAPC-LURJTMIESA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-6(11)9(13)12-7-4-5-16-8(7)10(14)15-2/h4-6H,3,11H2,1-2H3,(H,12,13)/t6-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate has a molecular weight of 242.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 79023231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).