methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate

C19H21N3O5S — CID 4940373

IUPACmethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc2ccccc2c1
InChIInChI=1S/C19H21N3O5S/c1-12(27-15-8-7-13-5-3-4-6-14(13)11-15)18(25)21-22-19(28)20-16(23)9-10-17(24)26-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,25)(H2,20,22,23,28)
InChIKeyPIKWQHRGMIGXQZ-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.58
Rot. Bonds6

About methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate

methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate (PubChem CID 4940373) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
PubChem CID4940373
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Namemethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc2ccccc2c1
InChIInChI=1S/C19H21N3O5S/c1-12(27-15-8-7-13-5-3-4-6-14(13)11-15)18(25)21-22-19(28)20-16(23)9-10-17(24)26-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,25)(H2,20,22,23,28)
InChIKeyPIKWQHRGMIGXQZ-UHFFFAOYSA-N
XLogP1.58
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 17339019
ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940374
methyl 4-[2-[(2S)-2-naphthalen-2-yloxypropanoyl]hydrazinyl]-4-oxobutanoate
CID 8757583
N-[[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]pentanamide
CID 8757699
N-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 4940325
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
(2R)-2-naphthalen-2-yloxy-N'-propanoylpropanehydrazide
CID 8757548
(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
CID 6234730
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]furan-2-carboxamide
CID 4885570
(2S)-N'-[2-(4-methoxyphenoxy)acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 8757594
(2R)-N'-[2-(4-methoxyphenyl)acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 7927347

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate (CID 4940373) is methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc2ccccc2c1.
What is the InChIKey of methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
The InChIKey is PIKWQHRGMIGXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12(27-15-8-7-13-5-3-4-6-14(13)11-15)18(25)21-22-19(28)20-16(23)9-10-17(24)26-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,25)(H2,20,22,23,28).
What are the key properties of methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate has a molecular weight of 403.46 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4940373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).