2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate

C15H23N3O6S2 — CID 157317285

IUPAC2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCOC(=O)C(N)CSSCC(N)C(=O)OC.Nc1ccccc1C(=O)O
InChIInChI=1S/C8H16N2O4S2.C7H7NO2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;8-6-4-2-1-3-5(6)7(9)10/h5-6H,3-4,9-10H2,1-2H3;1-4H,8H2,(H,9,10)
InChIKeyBDTGOFOJLXZEAZ-UHFFFAOYSA-N
MW405.50 g/mol
LogP0.34
Rot. Bonds8

About 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate

2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate (PubChem CID 157317285) has the molecular formula C15H23N3O6S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate.

Molecular Properties

Compound Name2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
PubChem CID157317285
Molecular FormulaC15H23N3O6S2
Molecular Weight405.50 g/mol
Exact Mass405.10
IUPAC Name2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCOC(=O)C(N)CSSCC(N)C(=O)OC.Nc1ccccc1C(=O)O
InChIInChI=1S/C8H16N2O4S2.C7H7NO2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;8-6-4-2-1-3-5(6)7(9)10/h5-6H,3-4,9-10H2,1-2H3;1-4H,8H2,(H,9,10)
InChIKeyBDTGOFOJLXZEAZ-UHFFFAOYSA-N
XLogP0.34
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
hydrazine;methyl 4-(2-aminophenyl)-2-[[[4-(2-aminophenyl)-2-methoxycarbonyl-4-oxobutyl]disulfanyl]methyl]-4-oxobutanoate
CID 160688138
bis(2-aminobenzoic acid);nickel
CID 73156847
CID 172796646
CID 172796646
2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;azane
CID 21425790
2-aminobenzoic acid;propanoic acid
CID 67067565
2-aminobenzoic acid;2-aminophenol
CID 23062986
2-aminobenzoic acid;urea
CID 158027537
2-aminobenzoic acid;3-aminobutanamide
CID 175052233
methyl (2S)-2-amino-3-benzhydrylsulfanylpropanoate;hydrochloride
CID 74889903
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate?
The IUPAC name of 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate (CID 157317285) is 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate.
What is the SMILES notation for 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate?
The canonical SMILES for 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate is COC(=O)C(N)CSSCC(N)C(=O)OC.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate?
The InChIKey is BDTGOFOJLXZEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2.C7H7NO2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;8-6-4-2-1-3-5(6)7(9)10/h5-6H,3-4,9-10H2,1-2H3;1-4H,8H2,(H,9,10).
What are the key properties of 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate?
2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate has a molecular weight of 405.50 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate is sourced from PubChem (CID 157317285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).