1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate

C22H26N2O6S — CID 146513940

IUPAC1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate
SMILESCCC(NC(=O)Oc1ccccc1)OC(=O)C(CCSC)NC(=O)Oc1ccccc1
InChIInChI=1S/C22H26N2O6S/c1-3-19(24-22(27)29-17-12-8-5-9-13-17)30-20(25)18(14-15-31-2)23-21(26)28-16-10-6-4-7-11-16/h4-13,18-19H,3,14-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYJGJNWNNMHXCGK-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.96
Rot. Bonds10

About 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate

1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate (PubChem CID 146513940) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate.

Molecular Properties

Compound Name1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate
PubChem CID146513940
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate
SMILESCCC(NC(=O)Oc1ccccc1)OC(=O)C(CCSC)NC(=O)Oc1ccccc1
InChIInChI=1S/C22H26N2O6S/c1-3-19(24-22(27)29-17-12-8-5-9-13-17)30-20(25)18(14-15-31-2)23-21(26)28-16-10-6-4-7-11-16/h4-13,18-19H,3,14-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYJGJNWNNMHXCGK-UHFFFAOYSA-N
XLogP3.96
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 41329856
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
1-(phenoxycarbonylamino)propyl 5-hydroxy-4-(phenoxycarbonylamino)-5-[1-(phenoxycarbonylamino)propoxy]pentanoate
CID 146514244
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
methyl 3-hydroxy-2-(phenoxycarbonylamino)propanoate
CID 43407067
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102428362
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
phenyl 4-methylsulfanyl-2-phenylbutanoate
CID 174311229
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221

Frequently Asked Questions

What is the IUPAC name of 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate?
The IUPAC name of 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate (CID 146513940) is 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate.
What is the SMILES notation for 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate?
The canonical SMILES for 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate is CCC(NC(=O)Oc1ccccc1)OC(=O)C(CCSC)NC(=O)Oc1ccccc1.
What is the InChIKey of 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate?
The InChIKey is YJGJNWNNMHXCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-3-19(24-22(27)29-17-12-8-5-9-13-17)30-20(25)18(14-15-31-2)23-21(26)28-16-10-6-4-7-11-16/h4-13,18-19H,3,14-15H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate?
1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate has a molecular weight of 446.53 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate is sourced from PubChem (CID 146513940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).