methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate

C12H16N2O3S — CID 20624141

IUPACmethyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H16N2O3S/c1-17-12(16)10(7-18-2)14-11(15)8-3-5-9(13)6-4-8/h3-6,10H,7,13H2,1-2H3,(H,14,15)
InChIKeyCYJRXZWNLQHCRO-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.90
Rot. Bonds5

About methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate

methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate (PubChem CID 20624141) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
PubChem CID20624141
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H16N2O3S/c1-17-12(16)10(7-18-2)14-11(15)8-3-5-9(13)6-4-8/h3-6,10H,7,13H2,1-2H3,(H,14,15)
InChIKeyCYJRXZWNLQHCRO-UHFFFAOYSA-N
XLogP0.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
CID 531403
methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624210
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624198
methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 102523689
methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
CID 43404300
methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 71535261
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate (CID 20624141) is methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate is COC(=O)C(CSC)NC(=O)c1ccc(N)cc1.
What is the InChIKey of methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate?
The InChIKey is CYJRXZWNLQHCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-17-12(16)10(7-18-2)14-11(15)8-3-5-9(13)6-4-8/h3-6,10H,7,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate?
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate has a molecular weight of 268.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 20624141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).