3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid

C12H24N2O4S — CID 114128544

IUPAC3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)NCCCCCSC)CC(=O)O
InChIInChI=1S/C12H24N2O4S/c1-18-10(8-11(15)16)9-14-12(17)13-6-4-3-5-7-19-2/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyKUJOEPPWNNSCTE-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.31
Rot. Bonds11

About 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid

3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid (PubChem CID 114128544) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid
PubChem CID114128544
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)NCCCCCSC)CC(=O)O
InChIInChI=1S/C12H24N2O4S/c1-18-10(8-11(15)16)9-14-12(17)13-6-4-3-5-7-19-2/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyKUJOEPPWNNSCTE-UHFFFAOYSA-N
XLogP1.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686
3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004522
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
4-amino-3-methoxy-N-(6-methylsulfanylhexyl)butanamide
CID 114125401
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167
4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid
CID 103159154
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909
3-methoxy-4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 103158580
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
3-methoxy-4-[(2-methoxy-2-methylpropyl)carbamoylamino]butanoic acid
CID 103159931

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid (CID 114128544) is 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid is COC(CNC(=O)NCCCCCSC)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid?
The InChIKey is KUJOEPPWNNSCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-18-10(8-11(15)16)9-14-12(17)13-6-4-3-5-7-19-2/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid?
3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid has a molecular weight of 292.40 g/mol, XLogP of 1.31, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(5-methylsulfanylpentylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114128544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).