2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid

C16H22N2O6S — CID 122079452

IUPAC2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCOC(=O)CCSCc1cccc(NC(=O)NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C16H22N2O6S/c1-16(23,14(20)21)10-17-15(22)18-12-5-3-4-11(8-12)9-25-7-6-13(19)24-2/h3-5,8,23H,6-7,9-10H2,1-2H3,(H,20,21)(H2,17,18,22)
InChIKeyQPNYCYPDRKZBCO-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.44
Rot. Bonds9

About 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid

2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid (PubChem CID 122079452) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid
PubChem CID122079452
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCOC(=O)CCSCc1cccc(NC(=O)NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C16H22N2O6S/c1-16(23,14(20)21)10-17-15(22)18-12-5-3-4-11(8-12)9-25-7-6-13(19)24-2/h3-5,8,23H,6-7,9-10H2,1-2H3,(H,20,21)(H2,17,18,22)
InChIKeyQPNYCYPDRKZBCO-UHFFFAOYSA-N
XLogP1.44
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120989091
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate
CID 120631083
methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate
CID 119775589
methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 119775578
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid (CID 122079452) is 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid is COC(=O)CCSCc1cccc(NC(=O)NCC(C)(O)C(=O)O)c1.
What is the InChIKey of 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid?
The InChIKey is QPNYCYPDRKZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-16(23,14(20)21)10-17-15(22)18-12-5-3-4-11(8-12)9-25-7-6-13(19)24-2/h3-5,8,23H,6-7,9-10H2,1-2H3,(H,20,21)(H2,17,18,22).
What are the key properties of 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid?
2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid has a molecular weight of 370.43 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122079452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).