propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate

C14H24N2O4S — CID 167014909

IUPACpropan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H24N2O4S/c1-8(2)12(21)13(18)16-11(6-5-10(17)7-15)14(19)20-9(3)4/h7-9,11-12,15,21H,5-6H2,1-4H3,(H,16,18)/b15-7+/t11-,12-/m0/s1
InChIKeyJAWWBBBKYCDGDR-WVVQMSQFSA-N
MW316.42 g/mol
LogP1.38
Rot. Bonds9

About propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate (PubChem CID 167014909) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
PubChem CID167014909
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Namepropan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H24N2O4S/c1-8(2)12(21)13(18)16-11(6-5-10(17)7-15)14(19)20-9(3)4/h7-9,11-12,15,21H,5-6H2,1-4H3,(H,16,18)/b15-7+/t11-,12-/m0/s1
InChIKeyJAWWBBBKYCDGDR-WVVQMSQFSA-N
XLogP1.38
TPSA96.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
CID 167015814
propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
CID 167015747
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate
CID 170445067
propan-2-yl (2S)-6-imino-2-[[(2R)-oxetane-2-carbonyl]amino]-5-oxohexanoate
CID 167015705
propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate
CID 170445719
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate
CID 167015403
propan-2-yl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166105919

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate (CID 167014909) is propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate?
The InChIKey is JAWWBBBKYCDGDR-WVVQMSQFSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-8(2)12(21)13(18)16-11(6-5-10(17)7-15)14(19)20-9(3)4/h7-9,11-12,15,21H,5-6H2,1-4H3,(H,16,18)/b15-7+/t11-,12-/m0/s1.
What are the key properties of propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate has a molecular weight of 316.42 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 167014909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).