2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid

C11H15ClN2O3S — CID 106036805

IUPAC2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid
SMILESCC(=O)NC(CNCCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H15ClN2O3S/c1-7(15)14-9(11(16)17)6-13-5-4-8-2-3-10(12)18-8/h2-3,9,13H,4-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyIAYUXWOUDUKFAA-UHFFFAOYSA-N
MW290.77 g/mol
LogP1.12
Rot. Bonds7

About 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid

2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid (PubChem CID 106036805) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid
PubChem CID106036805
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Name2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid
SMILESCC(=O)NC(CNCCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H15ClN2O3S/c1-7(15)14-9(11(16)17)6-13-5-4-8-2-3-10(12)18-8/h2-3,9,13H,4-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyIAYUXWOUDUKFAA-UHFFFAOYSA-N
XLogP1.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate
CID 106036862
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
CID 106039755
3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
CID 106036883
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 106046426
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylprop-2-en-1-amine
CID 106046390
2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid
CID 64581270
4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944
methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate
CID 106036866

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid?
The IUPAC name of 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid (CID 106036805) is 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid is CC(=O)NC(CNCCc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid?
The InChIKey is IAYUXWOUDUKFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-7(15)14-9(11(16)17)6-13-5-4-8-2-3-10(12)18-8/h2-3,9,13H,4-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid?
2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid has a molecular weight of 290.77 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid is sourced from PubChem (CID 106036805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).