methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate

C8H17N3O2S — CID 10420982

IUPACmethyl (2S)-2-amino-6-(carbamothioylamino)hexanoate
SMILESCOC(=O)[C@@H](N)CCCCNC(N)=S
InChIInChI=1S/C8H17N3O2S/c1-13-7(12)6(9)4-2-3-5-11-8(10)14/h6H,2-5,9H2,1H3,(H3,10,11,14)/t6-/m0/s1
InChIKeySCYSUSIHLOVCHI-LURJTMIESA-N
MW219.31 g/mol
LogP-0.51
Rot. Bonds6

About methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate

methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate (PubChem CID 10420982) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-6-(carbamothioylamino)hexanoate
PubChem CID10420982
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Namemethyl (2S)-2-amino-6-(carbamothioylamino)hexanoate
SMILESCOC(=O)[C@@H](N)CCCCNC(N)=S
InChIInChI=1S/C8H17N3O2S/c1-13-7(12)6(9)4-2-3-5-11-8(10)14/h6H,2-5,9H2,1H3,(H3,10,11,14)/t6-/m0/s1
InChIKeySCYSUSIHLOVCHI-LURJTMIESA-N
XLogP-0.51
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate
CID 132968892
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate
CID 118655343
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2S)-2-aminohexanoate
CID 7018840
methyl 2-amino-6-[(3-oxocyclobutanecarbonyl)amino]hexanoate
CID 67365579
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
methyl 2-amino-5-fluoropentanoate
CID 81106108
ethane;methyl 2,5-diaminopentanoate
CID 142442335

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate?
The IUPAC name of methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate (CID 10420982) is methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate is COC(=O)[C@@H](N)CCCCNC(N)=S.
What is the InChIKey of methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate?
The InChIKey is SCYSUSIHLOVCHI-LURJTMIESA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-13-7(12)6(9)4-2-3-5-11-8(10)14/h6H,2-5,9H2,1H3,(H3,10,11,14)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate?
methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate has a molecular weight of 219.31 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate is sourced from PubChem (CID 10420982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).