(2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid

C11H16ClNO2S — CID 129401459

IUPAC(2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)Cc1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO2S/c1-3-9(11(14)15)13(4-2)7-8-5-6-10(12)16-8/h5-6,9H,3-4,7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyVERBGGUYHMPMST-VIFPVBQESA-N
MW261.77 g/mol
LogP3.09
Rot. Bonds6

About (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid

(2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid (PubChem CID 129401459) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid
PubChem CID129401459
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name(2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)Cc1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO2S/c1-3-9(11(14)15)13(4-2)7-8-5-6-10(12)16-8/h5-6,9H,3-4,7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyVERBGGUYHMPMST-VIFPVBQESA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-Methylthiophen-2-yl)methyl-propan-2-ylamino]acetic acid
CID 64283208
(2S)-1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 121860091
3-[(5-Chlorothiophen-2-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 63069181
2-[(5-Chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258619
2-[1-(5-Chlorothiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266345
2-[(4-Chlorothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79427126
2-[(5-Chlorothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791395
2-[[(5-Chlorothiophen-2-yl)methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 80996009
2-{N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroacetamido}acetic acid
CID 165934327
Methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate
CID 71857442
4-[(5-Chlorothiophen-2-yl)methylamino]pentanoic acid
CID 64495485
Ethyl 2-[(4-chlorothiophen-2-yl)methyl-methylamino]acetate
CID 141010361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid?
The IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid (CID 129401459) is (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid is CC[C@@H](C(=O)O)N(CC)Cc1ccc(Cl)s1.
What is the InChIKey of (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid?
The InChIKey is VERBGGUYHMPMST-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-3-9(11(14)15)13(4-2)7-8-5-6-10(12)16-8/h5-6,9H,3-4,7H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid?
(2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid has a molecular weight of 261.77 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 129401459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).