methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate

C11H23N5O3S — CID 158517948

IUPACmethanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate
SMILESCCC(=O)NCCSC(=O)[C@@H](C)[C@H](O)CN=[N+]=[N-].CN
InChIInChI=1S/C10H18N4O3S.CH5N/c1-3-9(16)12-4-5-18-10(17)7(2)8(15)6-13-14-11;1-2/h7-8,15H,3-6H2,1-2H3,(H,12,16);2H2,1H3/t7-,8+;/m0./s1
InChIKeyHLVZQXJJSIJRLF-KZYPOYLOSA-N
MW305.40 g/mol
LogP0.65
Rot. Bonds8

About methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate

methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate (PubChem CID 158517948) has the molecular formula C11H23N5O3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate.

Molecular Properties

Compound Namemethanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate
PubChem CID158517948
Molecular FormulaC11H23N5O3S
Molecular Weight305.40 g/mol
Exact Mass305.15
IUPAC Namemethanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate
SMILESCCC(=O)NCCSC(=O)[C@@H](C)[C@H](O)CN=[N+]=[N-].CN
InChIInChI=1S/C10H18N4O3S.CH5N/c1-3-9(16)12-4-5-18-10(17)7(2)8(15)6-13-14-11;1-2/h7-8,15H,3-6H2,1-2H3,(H,12,16);2H2,1H3/t7-,8+;/m0./s1
InChIKeyHLVZQXJJSIJRLF-KZYPOYLOSA-N
XLogP0.65
TPSA141.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate with MolForge

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Launch Full Analysis

Related Compounds

S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate
CID 101344649
4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
CID 160708013
S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate
CID 18339007
S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate
CID 142008984
[(2S)-4-azido-3-hydroxybutan-2-yl]carbamic acid
CID 118525657
1-azido-3-methylpentan-2-ol
CID 116691796
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate
CID 129026227
N-[5-[(2-azidoacetyl)amino]pentyl]-2-methylbutanamide
CID 153280143
(2R,3S)-2-amino-4-azido-3-hydroxybutanoate
CID 135081181
N-(2-azidoethyl)-2-methylbutanamide
CID 61343601
(1-azido-4-methylpentan-2-yl)carbamic acid
CID 174780180

Frequently Asked Questions

What is the IUPAC name of methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate?
The IUPAC name of methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate (CID 158517948) is methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate.
What is the SMILES notation for methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate?
The canonical SMILES for methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate is CCC(=O)NCCSC(=O)[C@@H](C)[C@H](O)CN=[N+]=[N-].CN.
What is the InChIKey of methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate?
The InChIKey is HLVZQXJJSIJRLF-KZYPOYLOSA-N. The full InChI is InChI=1S/C10H18N4O3S.CH5N/c1-3-9(16)12-4-5-18-10(17)7(2)8(15)6-13-14-11;1-2/h7-8,15H,3-6H2,1-2H3,(H,12,16);2H2,1H3/t7-,8+;/m0./s1.
What are the key properties of methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate?
methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate has a molecular weight of 305.40 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate is sourced from PubChem (CID 158517948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).