[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate

C12H22N2O4S — CID 57229239

IUPAC[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate
SMILESCSCC[C@H](N)C(=O)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C12H22N2O4S/c1-8(2)6-10(14-7-15)12(17)18-11(16)9(13)4-5-19-3/h7-10H,4-6,13H2,1-3H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyCGCKAXNNXKKYJR-UWVGGRQHSA-N
MW290.39 g/mol
LogP0.30
Rot. Bonds9

About [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate

[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate (PubChem CID 57229239) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate
PubChem CID57229239
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate
SMILESCSCC[C@H](N)C(=O)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C12H22N2O4S/c1-8(2)6-10(14-7-15)12(17)18-11(16)9(13)4-5-19-3/h7-10H,4-6,13H2,1-3H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyCGCKAXNNXKKYJR-UWVGGRQHSA-N
XLogP0.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate
CID 57148459
2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
CID 123955651
2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 88794349
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
amino (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 141292126
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
(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-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
(4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 158133220

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate?
The IUPAC name of [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate (CID 57229239) is [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate.
What is the SMILES notation for [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate?
The canonical SMILES for [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate is CSCC[C@H](N)C(=O)OC(=O)[C@H](CC(C)C)NC=O.
What is the InChIKey of [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate?
The InChIKey is CGCKAXNNXKKYJR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-8(2)6-10(14-7-15)12(17)18-11(16)9(13)4-5-19-3/h7-10H,4-6,13H2,1-3H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate?
[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate has a molecular weight of 290.39 g/mol, XLogP of 0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate is sourced from PubChem (CID 57229239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).