3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid

C10H12ClNO3S — CID 112513571

IUPAC3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid
SMILESCC(NCCC(=O)O)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H12ClNO3S/c1-6(12-5-4-9(13)14)10(15)7-2-3-8(11)16-7/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyPNCSTEPKRZGYGW-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.04
Rot. Bonds6

About 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid

3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 112513571) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID112513571
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid
SMILESCC(NCCC(=O)O)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H12ClNO3S/c1-6(12-5-4-9(13)14)10(15)7-2-3-8(11)16-7/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyPNCSTEPKRZGYGW-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
1-(5-chlorothiophen-2-yl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884100
3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]-methylamino]-N-methylpropanamide
CID 106916452
5-[1-(5-chlorothiophen-2-yl)ethylamino]pentanoic acid
CID 103243977
tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468162
2-[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]sulfanyl-N-propylacetamide
CID 114234090
2-[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]sulfonyl-N-methylacetamide
CID 114232220
2-amino-3-(5-chlorothiophen-2-yl)-3-oxopropanoic acid
CID 116920482
2-[[2-(5-chlorothiophen-2-yl)-2-oxoethyl]amino]acetic acid
CID 82475711
1-(5-chlorothiophen-2-yl)-3-(diethylamino)-2-methylpropan-1-one
CID 112510682
4-(5-chlorothiophen-2-yl)-3-formamido-4-oxobutanoic acid
CID 87440400
4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81064597

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid (CID 112513571) is 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid is CC(NCCC(=O)O)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is PNCSTEPKRZGYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-6(12-5-4-9(13)14)10(15)7-2-3-8(11)16-7/h2-3,6,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid?
3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 261.73 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 112513571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).