3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid

C9H18N2O5S — CID 174949821

IUPAC3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC=O)C(=O)O.NCCC(=O)O
InChIInChI=1S/C6H11NO3S.C3H7NO2/c1-11-3-2-5(6(9)10)7-4-8;4-2-1-3(5)6/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10);1-2,4H2,(H,5,6)
InChIKeyFYHSOVJDHCZMPF-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.64
Rot. Bonds8

About 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid

3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid (PubChem CID 174949821) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid
PubChem CID174949821
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC=O)C(=O)O.NCCC(=O)O
InChIInChI=1S/C6H11NO3S.C3H7NO2/c1-11-3-2-5(6(9)10)7-4-8;4-2-1-3(5)6/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10);1-2,4H2,(H,5,6)
InChIKeyFYHSOVJDHCZMPF-UHFFFAOYSA-N
XLogP-0.64
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 129449960
(2S)-2-(ethenylamino)-4-methylsulfanylbutanoic acid
CID 130301190
(2R)-5-amino-2-formamidopentanoic acid
CID 174416809
(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 6571932
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
CID 170846631
CID 170846631
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid
CID 173093471
(2S)-5-amino-2-formamido-5-oxopentanoic acid
CID 2054353

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid?
The IUPAC name of 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid (CID 174949821) is 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid?
The canonical SMILES for 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid is CSCCC(NC=O)C(=O)O.NCCC(=O)O.
What is the InChIKey of 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid?
The InChIKey is FYHSOVJDHCZMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S.C3H7NO2/c1-11-3-2-5(6(9)10)7-4-8;4-2-1-3(5)6/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10);1-2,4H2,(H,5,6).
What are the key properties of 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid?
3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid has a molecular weight of 266.32 g/mol, XLogP of -0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 174949821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).