2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid

C12H16N2O4S — CID 114144566

IUPAC2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
SMILESCOC(CNC(=O)Nc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-18-10(11(15)16)7-13-12(17)14-8-3-5-9(19-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyIHKYRVLVROVZLH-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.63
Rot. Bonds6

About 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid

2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid (PubChem CID 114144566) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
PubChem CID114144566
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
SMILESCOC(CNC(=O)Nc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-18-10(11(15)16)7-13-12(17)14-8-3-5-9(19-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyIHKYRVLVROVZLH-UHFFFAOYSA-N
XLogP1.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 103158329
3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid
CID 106109697
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110647
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110636
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 106107843
3-[(3-carbamoylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110662
3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110264
1-(4-tert-butylphenyl)-3-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
CID 90582092
3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid
CID 114144734
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid (CID 114144566) is 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid is COC(CNC(=O)Nc1ccc(SC)cc1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The InChIKey is IHKYRVLVROVZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-10(11(15)16)7-13-12(17)14-8-3-5-9(19-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid?
2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 114144566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).