2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid

C12H17NO4S — CID 114144206

IUPAC2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
SMILESCOC(CNC(=O)CCCc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-17-10(12(15)16)8-13-11(14)6-2-4-9-5-3-7-18-9/h3,5,7,10H,2,4,6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyLAXSPKISLGAELS-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.29
Rot. Bonds8

About 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid

2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid (PubChem CID 114144206) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
PubChem CID114144206
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
SMILESCOC(CNC(=O)CCCc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-17-10(12(15)16)8-13-11(14)6-2-4-9-5-3-7-18-9/h3,5,7,10H,2,4,6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyLAXSPKISLGAELS-UHFFFAOYSA-N
XLogP1.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
CID 65220323
(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 107832922
N-[2-(dimethylamino)-2-phenylethyl]-4-thiophen-2-ylbutanamide
CID 42886375
N-(2,3-dihydroxypropyl)-4-thiophen-2-ylbutanamide
CID 66178126
3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109863
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 111115545
2-phenyl-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 62884026
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 134057342
N-(2-hydroxy-2-methylpropyl)-4-thiophen-2-ylbutanamide
CID 65109989
N-(1-methoxypropan-2-yl)-4-thiophen-2-ylbutanamide
CID 78785345
N-(3-aminobutyl)-4-thiophen-2-ylbutanamide
CID 63253791
N-hexyl-4-thiophen-2-ylbutanamide
CID 134055852

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The IUPAC name of 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid (CID 114144206) is 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The canonical SMILES for 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid is COC(CNC(=O)CCCc1cccs1)C(=O)O.
What is the InChIKey of 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The InChIKey is LAXSPKISLGAELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-17-10(12(15)16)8-13-11(14)6-2-4-9-5-3-7-18-9/h3,5,7,10H,2,4,6,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid is sourced from PubChem (CID 114144206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).