2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate

C8H17N3O3S — CID 88794349

IUPAC2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)OC(=O)C(N)CN
InChIInChI=1S/C8H17N3O3S/c1-15-3-2-5(10)7(12)14-8(13)6(11)4-9/h5-6H,2-4,9-11H2,1H3/t5-,6?/m0/s1
InChIKeyLZPHPUDENJSXKK-ZBHICJROSA-N
MW235.31 g/mol
LogP-1.58
Rot. Bonds6

About 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate

2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 88794349) has the molecular formula C8H17N3O3S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID88794349
Molecular FormulaC8H17N3O3S
Molecular Weight235.31 g/mol
Exact Mass235.10
IUPAC Name2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)OC(=O)C(N)CN
InChIInChI=1S/C8H17N3O3S/c1-15-3-2-5(10)7(12)14-8(13)6(11)4-9/h5-6H,2-4,9-11H2,1H3/t5-,6?/m0/s1
InChIKeyLZPHPUDENJSXKK-ZBHICJROSA-N
XLogP-1.58
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

amino (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 141292126
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
[(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate
CID 57148459
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
iodo (2S)-2-amino-4-methylsulfanylbutanoate
CID 18444120
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87587712
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496

Frequently Asked Questions

What is the IUPAC name of 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate (CID 88794349) is 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate is CSCC[C@H](N)C(=O)OC(=O)C(N)CN.
What is the InChIKey of 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is LZPHPUDENJSXKK-ZBHICJROSA-N. The full InChI is InChI=1S/C8H17N3O3S/c1-15-3-2-5(10)7(12)14-8(13)6(11)4-9/h5-6H,2-4,9-11H2,1H3/t5-,6?/m0/s1.
What are the key properties of 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate?
2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 235.31 g/mol, XLogP of -1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 88794349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).