3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid

C19H25ClN4O2S — CID 144867699

IUPAC3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid
SMILESCSN(C)Cc1cc(C(CC(=O)O)c2ccc(N(C)N)c(N)c2)ccc1Cl
InChIInChI=1S/C19H25ClN4O2S/c1-23(27-3)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18(24(2)22)17(21)9-13/h4-9,15H,10-11,21-22H2,1-3H3,(H,25,26)
InChIKeyHHVJURGHPXWKKJ-UHFFFAOYSA-N
MW408.96 g/mol
LogP3.55
Rot. Bonds8

About 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid (PubChem CID 144867699) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid
PubChem CID144867699
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid
SMILESCSN(C)Cc1cc(C(CC(=O)O)c2ccc(N(C)N)c(N)c2)ccc1Cl
InChIInChI=1S/C19H25ClN4O2S/c1-23(27-3)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18(24(2)22)17(21)9-13/h4-9,15H,10-11,21-22H2,1-3H3,(H,25,26)
InChIKeyHHVJURGHPXWKKJ-UHFFFAOYSA-N
XLogP3.55
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid (CID 144867699) is 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid is CSN(C)Cc1cc(C(CC(=O)O)c2ccc(N(C)N)c(N)c2)ccc1Cl.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is HHVJURGHPXWKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-23(27-3)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18(24(2)22)17(21)9-13/h4-9,15H,10-11,21-22H2,1-3H3,(H,25,26).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 408.96 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl(methylsulfanyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 144867699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).