propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate

C15H26N2O4S2 — CID 167015747

IUPACpropan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CCSC)SC)C(=O)OC(C)C
InChIInChI=1S/C15H26N2O4S2/c1-10(2)21-15(20)12(6-5-11(18)9-16)17-14(19)13(23-4)7-8-22-3/h9-10,12-13,16H,5-8H2,1-4H3,(H,17,19)/b16-9+/t12-,13-/m0/s1
InChIKeyCLBGQBOBIGYUHX-CSBKXELUSA-N
MW362.52 g/mol
LogP1.91
Rot. Bonds12

About propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 167015747) has the molecular formula C15H26N2O4S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
PubChem CID167015747
Molecular FormulaC15H26N2O4S2
Molecular Weight362.52 g/mol
Exact Mass362.13
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CCSC)SC)C(=O)OC(C)C
InChIInChI=1S/C15H26N2O4S2/c1-10(2)21-15(20)12(6-5-11(18)9-16)17-14(19)13(23-4)7-8-22-3/h9-10,12-13,16H,5-8H2,1-4H3,(H,17,19)/b16-9+/t12-,13-/m0/s1
InChIKeyCLBGQBOBIGYUHX-CSBKXELUSA-N
XLogP1.91
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-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)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
CID 167015814
(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532531
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-[[(2R)-oxetane-2-carbonyl]amino]-5-oxohexanoate
CID 167015705
propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate
CID 170445067
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate
CID 167015403
propan-2-yl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166106081
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)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate (CID 167015747) is propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CCSC)SC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is CLBGQBOBIGYUHX-CSBKXELUSA-N. The full InChI is InChI=1S/C15H26N2O4S2/c1-10(2)21-15(20)12(6-5-11(18)9-16)17-14(19)13(23-4)7-8-22-3/h9-10,12-13,16H,5-8H2,1-4H3,(H,17,19)/b16-9+/t12-,13-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 362.52 g/mol, XLogP of 1.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 167015747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).