2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid

C13H23NO4S — CID 114191275

IUPAC2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid
SMILESO=CNC(CSCCCCC1CCOCC1)C(=O)O
InChIInChI=1S/C13H23NO4S/c15-10-14-12(13(16)17)9-19-8-2-1-3-11-4-6-18-7-5-11/h10-12H,1-9H2,(H,14,15)(H,16,17)
InChIKeyLTUSCSANQQZENT-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.52
Rot. Bonds10

About 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid

2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid (PubChem CID 114191275) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid
PubChem CID114191275
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid
SMILESO=CNC(CSCCCCC1CCOCC1)C(=O)O
InChIInChI=1S/C13H23NO4S/c15-10-14-12(13(16)17)9-19-8-2-1-3-11-4-6-18-7-5-11/h10-12H,1-9H2,(H,14,15)(H,16,17)
InChIKeyLTUSCSANQQZENT-UHFFFAOYSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-cyclopropyl-2-formamidopropanoic acid
CID 130520889
2-formamido-3-[(1-hydroxycyclopentyl)methylsulfanyl]propanoic acid
CID 65212646
(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 110837443
1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one
CID 114193017
3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid
CID 66153490
5-(oxolan-3-yl)pentanoic acid
CID 142409072
1-(oxan-4-yl)dodecan-5-one
CID 114192976
3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid
CID 114191532
2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid
CID 64749299
1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one
CID 114191929
2-formamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 82897406
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970

Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid?
The IUPAC name of 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid (CID 114191275) is 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid.
What is the SMILES notation for 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid?
The canonical SMILES for 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid is O=CNC(CSCCCCC1CCOCC1)C(=O)O.
What is the InChIKey of 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid?
The InChIKey is LTUSCSANQQZENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c15-10-14-12(13(16)17)9-19-8-2-1-3-11-4-6-18-7-5-11/h10-12H,1-9H2,(H,14,15)(H,16,17).
What are the key properties of 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid?
2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-3-[4-(oxan-4-yl)butylsulfanyl]propanoic acid is sourced from PubChem (CID 114191275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).