4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid

C12H23NO5S — CID 81094819

IUPAC4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid
SMILESCCOC(CCSCCC(NC=O)C(=O)O)OCC
InChIInChI=1S/C12H23NO5S/c1-3-17-11(18-4-2)6-8-19-7-5-10(12(15)16)13-9-14/h9-11H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHGJCJVWUZHNQDH-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.10
Rot. Bonds13

About 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid

4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid (PubChem CID 81094819) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid.

Molecular Properties

Compound Name4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid
PubChem CID81094819
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid
SMILESCCOC(CCSCCC(NC=O)C(=O)O)OCC
InChIInChI=1S/C12H23NO5S/c1-3-17-11(18-4-2)6-8-19-7-5-10(12(15)16)13-9-14/h9-11H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHGJCJVWUZHNQDH-UHFFFAOYSA-N
XLogP1.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Formamido-4-(propan-2-ylsulfanyl)butanoic acid
CID 64145769
L-Cysteine, N-aceetyl-S-(3-butoxy-3-oxopropyl)-
CID 188626
2-Formamido-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid
CID 64143000
2-(Ethoxycarbonylamino)-4-ethylsulfanylbutanoic acid
CID 20132058
4-Ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid
CID 20132097
(2S)-2-(ethoxycarbonylamino)-4-ethylsulfanylbutanoic acid
CID 53822314
(2S)-4-ethylsulfanyl-2-(methoxycarbonylamino)butanoic acid
CID 54099162
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
2-(1-Acetyloxyethoxycarbonylamino)-3-acetylsulfanylpropanoic acid
CID 58429816
4-Butylsulfanyl-2-formamidobutanoic acid
CID 64143746
2-Formamido-4-propylsulfanylbutanoic acid
CID 64143964
2-(Butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 76138085

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid?
The IUPAC name of 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid (CID 81094819) is 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid.
What is the SMILES notation for 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid?
The canonical SMILES for 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid is CCOC(CCSCCC(NC=O)C(=O)O)OCC.
What is the InChIKey of 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid?
The InChIKey is HGJCJVWUZHNQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-3-17-11(18-4-2)6-8-19-7-5-10(12(15)16)13-9-14/h9-11H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid?
4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid has a molecular weight of 293.38 g/mol, XLogP of 1.10, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid is sourced from PubChem (CID 81094819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).