methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride

C15H23ClN2O4S — CID 120989091

IUPACmethyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
SMILESCOCC(N)C(=O)Nc1cccc(CSCCC(=O)OC)c1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-20-9-13(16)15(19)17-12-5-3-4-11(8-12)10-22-7-6-14(18)21-2;/h3-5,8,13H,6-7,9-10,16H2,1-2H3,(H,17,19);1H
InChIKeyYMHMXDNOKHEBSH-UHFFFAOYSA-N
MW362.88 g/mol
LogP1.82
Rot. Bonds9

About methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride

methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride (PubChem CID 120989091) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
PubChem CID120989091
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Namemethyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
SMILESCOCC(N)C(=O)Nc1cccc(CSCCC(=O)OC)c1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-20-9-13(16)15(19)17-12-5-3-4-11(8-12)10-22-7-6-14(18)21-2;/h3-5,8,13H,6-7,9-10,16H2,1-2H3,(H,17,19);1H
InChIKeyYMHMXDNOKHEBSH-UHFFFAOYSA-N
XLogP1.82
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidophenyl)-2-amino-3-methoxypropanamide;hydrochloride
CID 120983461
methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
2-amino-3-methoxy-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 120987551
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-amino-3-methoxy-N-[3-(2-methoxypropanoylamino)phenyl]propanamide;hydrochloride
CID 120987592
methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 119775578
methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate
CID 120631083
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
2-amino-3-methoxy-N-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]propanamide;hydrochloride
CID 120987747
2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid
CID 122079452
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241277

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride (CID 120989091) is methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride is COCC(N)C(=O)Nc1cccc(CSCCC(=O)OC)c1.Cl.
What is the InChIKey of methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
The InChIKey is YMHMXDNOKHEBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-20-9-13(16)15(19)17-12-5-3-4-11(8-12)10-22-7-6-14(18)21-2;/h3-5,8,13H,6-7,9-10,16H2,1-2H3,(H,17,19);1H.
What are the key properties of methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride?
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride is sourced from PubChem (CID 120989091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).