2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid

C10H19NO4S — CID 105353151

IUPAC2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCCC(SC(C)C(=O)NCCOC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-8(10(13)14)16-7(2)9(12)11-5-6-15-3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyFQRBUAWIZLPSQI-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.73
Rot. Bonds8

About 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid

2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (PubChem CID 105353151) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
PubChem CID105353151
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCCC(SC(C)C(=O)NCCOC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-8(10(13)14)16-7(2)9(12)11-5-6-15-3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyFQRBUAWIZLPSQI-UHFFFAOYSA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-R-(1,2-dimethoxycarbonylethyl)cysteine
CID 73425515
N-acetyl-S-(3-hydroxypropyl-1-methyl)-l-cysteine
CID 107774684
(2S)-2-acetamido-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid
CID 129651990
3-{[(2-Methoxyethyl)carbamoyl]sulfanyl}propanoic acid
CID 268677
N-acetyl-S-(3-hydroxypropyl-1-methyl)-cysteine
CID 64141042
N-(prop-ylsulfanylacetyl)-l-homoserine
CID 90773852
4-[2-[2-[(2-Butylsulfanylacetyl)amino]ethoxy]ethoxy]butanoic acid
CID 139212639
L-Cysteine, N-aceetyl-S-(3-butoxy-3-oxopropyl)-
CID 188626
2-Acetamido-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid
CID 64140613
2-Acetamido-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid
CID 64143161
2-Acetamido-4-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid
CID 65804090
Methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate
CID 583331

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (CID 105353151) is 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is CCC(SC(C)C(=O)NCCOC)C(=O)O.
What is the InChIKey of 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The InChIKey is FQRBUAWIZLPSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-4-8(10(13)14)16-7(2)9(12)11-5-6-15-3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 105353151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).