methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate

C12H16ClNO3S — CID 97008635

IUPACmethyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate
SMILESCC[C@H](NC(=O)[C@H](C)c1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C12H16ClNO3S/c1-4-8(12(16)17-3)14-11(15)7(2)9-5-6-10(13)18-9/h5-8H,4H2,1-3H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyZBQZMQCYPDOWLG-SFYZADRCSA-N
MW289.78 g/mol
LogP2.57
Rot. Bonds5

About methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate

methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate (PubChem CID 97008635) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate
PubChem CID97008635
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Namemethyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate
SMILESCC[C@H](NC(=O)[C@H](C)c1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C12H16ClNO3S/c1-4-8(12(16)17-3)14-11(15)7(2)9-5-6-10(13)18-9/h5-8H,4H2,1-3H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyZBQZMQCYPDOWLG-SFYZADRCSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate with MolForge

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Related Compounds

N-(1-aminohexan-2-yl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119665756
(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid
CID 120693743
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid
CID 120535867
N-(2-amino-1-cyclopropylethyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119613918
(2S)-2-amino-N-[1-(5-chlorothiophen-2-yl)propyl]propanamide
CID 119324709
N-(3-aminopropyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119405790
N-(2-amino-2-ethylbutyl)-2-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 119640650
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026
methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate
CID 116960408
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
CID 120518542
2-amino-N-[1-(5-chlorothiophen-2-yl)propyl]-3-methoxypropanamide;hydrochloride
CID 120989904
(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
CID 120531575

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate (CID 97008635) is methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate is CC[C@H](NC(=O)[C@H](C)c1ccc(Cl)s1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate?
The InChIKey is ZBQZMQCYPDOWLG-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-4-8(12(16)17-3)14-11(15)7(2)9-5-6-10(13)18-9/h5-8H,4H2,1-3H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate?
methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate has a molecular weight of 289.78 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate is sourced from PubChem (CID 97008635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).