methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate

C17H25N3O4S — CID 9094330

IUPACmethyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(C)c1C
InChIInChI=1S/C17H25N3O4S/c1-11-7-5-8-14(12(11)2)24-13(3)16(22)19-20-17(25)18-10-6-9-15(21)23-4/h5,7-8,13H,6,9-10H2,1-4H3,(H,19,22)(H2,18,20,25)/t13-/m1/s1
InChIKeyAWRVNKXYPKOYRY-CYBMUJFWSA-N
MW367.47 g/mol
LogP1.52
Rot. Bonds7

About methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate

methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate (PubChem CID 9094330) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
PubChem CID9094330
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Namemethyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(C)c1C
InChIInChI=1S/C17H25N3O4S/c1-11-7-5-8-14(12(11)2)24-13(3)16(22)19-20-17(25)18-10-6-9-15(21)23-4/h5,7-8,13H,6,9-10H2,1-4H3,(H,19,22)(H2,18,20,25)/t13-/m1/s1
InChIKeyAWRVNKXYPKOYRY-CYBMUJFWSA-N
XLogP1.52
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
CID 9095187
N'-[2-(2,3-dimethylphenoxy)propanoyl]pentanehydrazide
CID 43004014
1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767532
N'-[2-(2,3-dimethylphenoxy)propanoyl]hexanehydrazide
CID 43008320
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-phenylmethoxypropanehydrazide
CID 55650544
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,2-dimethylpropanehydrazide
CID 43007803
1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea
CID 40648931
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
(2S)-N-[3-(4-chlorophenyl)propyl]-2-(2,3-dimethylphenoxy)propanamide
CID 94011813
(2S)-2-(2,3-dimethylphenoxy)-N-[3-(3-methoxyphenyl)propyl]propanamide
CID 28572831
2-(2,3-dimethylphenoxy)-N'-(3-thiophen-2-ylpropanoyl)propanehydrazide
CID 24547272
2-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-N-(3-methoxypropyl)benzamide
CID 92646261

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate (CID 9094330) is methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate is COC(=O)CCCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(C)c1C.
What is the InChIKey of methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate?
The InChIKey is AWRVNKXYPKOYRY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-11-7-5-8-14(12(11)2)24-13(3)16(22)19-20-17(25)18-10-6-9-15(21)23-4/h5,7-8,13H,6,9-10H2,1-4H3,(H,19,22)(H2,18,20,25)/t13-/m1/s1.
What are the key properties of methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate?
methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate has a molecular weight of 367.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate is sourced from PubChem (CID 9094330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).