methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate

C15H20N2O5S2 — CID 171060529

IUPACmethyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)[C@@H](N)C(SSC[C@H](N)C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C15H20N2O5S2/c1-21-14(19)10(16)8-23-24-13(11(17)15(20)22-2)12(18)9-6-4-3-5-7-9/h3-7,10-11,13H,8,16-17H2,1-2H3/t10-,11-,13?/m0/s1
InChIKeyPLPQEZRJWCIZNO-WAQLSPKVSA-N
MW372.47 g/mol
LogP0.62
Rot. Bonds9

About methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate

methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate (PubChem CID 171060529) has the molecular formula C15H20N2O5S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate
PubChem CID171060529
Molecular FormulaC15H20N2O5S2
Molecular Weight372.47 g/mol
Exact Mass372.08
IUPAC Namemethyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)[C@@H](N)C(SSC[C@H](N)C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C15H20N2O5S2/c1-21-14(19)10(16)8-23-24-13(11(17)15(20)22-2)12(18)9-6-4-3-5-7-9/h3-7,10-11,13H,8,16-17H2,1-2H3/t10-,11-,13?/m0/s1
InChIKeyPLPQEZRJWCIZNO-WAQLSPKVSA-N
XLogP0.62
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-Amino-4-oxo-4-phenylbutanoic acid
CID 10888792
2-Amino-4-oxo-4-phenylbutanoic acid hydrochloride
CID 24213311
alpha-Amino-beta-benzoylpropionic acid
CID 412786
(2S)-2-amino-4-oxo-4-phenylbutanoic acid hydrochloride
CID 92134862
D-2-Amino-4-oxo-4-phenylbutanoic acid
CID 12342326
3-Aspartyl-l-phenylalanine methyl ester
CID 70401910
Benzoylcystin
CID 129633468
Cyanomethyl 2-amino-4-oxo-4-phenylbutanoate;2,2,2-trifluoroacetic acid
CID 175757620
2-ammonio-4-oxo-4-phenyl-(2S)-butanoate
CID 44323002
Phthaloylalanine
CID 129637407
ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate
CID 134936456
propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate
CID 139040275

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate (CID 171060529) is methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate is COC(=O)[C@@H](N)C(SSC[C@H](N)C(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate?
The InChIKey is PLPQEZRJWCIZNO-WAQLSPKVSA-N. The full InChI is InChI=1S/C15H20N2O5S2/c1-21-14(19)10(16)8-23-24-13(11(17)15(20)22-2)12(18)9-6-4-3-5-7-9/h3-7,10-11,13H,8,16-17H2,1-2H3/t10-,11-,13?/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate?
methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate has a molecular weight of 372.47 g/mol, XLogP of 0.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 171060529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).