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

C21H25N3O6S — CID 17339019

IUPAC2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H25N3O6S/c1-14(30-17-8-7-15-5-3-4-6-16(15)13-17)20(27)23-24-21(31)22-18(25)9-10-19(26)29-12-11-28-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,27)(H2,22,24,25,31)
InChIKeyMPQHHMMHGCNHPQ-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.60
Rot. Bonds9

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

2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate (PubChem CID 17339019) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
PubChem CID17339019
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H25N3O6S/c1-14(30-17-8-7-15-5-3-4-6-16(15)13-17)20(27)23-24-21(31)22-18(25)9-10-19(26)29-12-11-28-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,27)(H2,22,24,25,31)
InChIKeyMPQHHMMHGCNHPQ-UHFFFAOYSA-N
XLogP1.60
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940373
ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940374
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
methyl 4-[2-[(2S)-2-naphthalen-2-yloxypropanoyl]hydrazinyl]-4-oxobutanoate
CID 8757583
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933687
4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4949643
2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
CID 17338934
3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4982176
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]furan-2-carboxamide
CID 4885570

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate (CID 17339019) is 2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)NNC(=O)C(C)Oc1ccc2ccccc2c1.
What is the InChIKey of 2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
The InChIKey is MPQHHMMHGCNHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14(30-17-8-7-15-5-3-4-6-16(15)13-17)20(27)23-24-21(31)22-18(25)9-10-19(26)29-12-11-28-2/h3-8,13-14H,9-12H2,1-2H3,(H,23,27)(H2,22,24,25,31).
What are the key properties of 2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate has a molecular weight of 447.51 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17339019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).