methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride

C12H24Cl2N4O6S2 — CID 57341762

IUPACmethyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
SMILESCOC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)OC)NC(=O)CN.Cl.Cl
InChIInChI=1S/C12H22N4O6S2.2ClH/c1-21-11(19)7(15-9(17)3-13)5-23-24-6-8(12(20)22-2)16-10(18)4-14;;/h7-8H,3-6,13-14H2,1-2H3,(H,15,17)(H,16,18);2*1H/t7-,8-;;/m0../s1
InChIKeyMWVYBDDIDQSWCD-FOMWZSOGSA-N
MW455.39 g/mol
LogP-1.56
Rot. Bonds11

About methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride

methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride (PubChem CID 57341762) has the molecular formula C12H24Cl2N4O6S2 and a molecular weight of 455.39 g/mol. Its IUPAC name is methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
PubChem CID57341762
Molecular FormulaC12H24Cl2N4O6S2
Molecular Weight455.39 g/mol
Exact Mass454.05
IUPAC Namemethyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
SMILESCOC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)OC)NC(=O)CN.Cl.Cl
InChIInChI=1S/C12H22N4O6S2.2ClH/c1-21-11(19)7(15-9(17)3-13)5-23-24-6-8(12(20)22-2)16-10(18)4-14;;/h7-8H,3-6,13-14H2,1-2H3,(H,15,17)(H,16,18);2*1H/t7-,8-;;/m0../s1
InChIKeyMWVYBDDIDQSWCD-FOMWZSOGSA-N
XLogP-1.56
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 2-[[(2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]acetate;dihydrochloride
CID 56602106
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate
CID 144633328
CID 11017566
CID 11017566
methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 118855769
methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate
CID 53379536
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 87750469
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride?
The IUPAC name of methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride (CID 57341762) is methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride.
What is the SMILES notation for methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride?
The canonical SMILES for methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride is COC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)OC)NC(=O)CN.Cl.Cl.
What is the InChIKey of methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride?
The InChIKey is MWVYBDDIDQSWCD-FOMWZSOGSA-N. The full InChI is InChI=1S/C12H22N4O6S2.2ClH/c1-21-11(19)7(15-9(17)3-13)5-23-24-6-8(12(20)22-2)16-10(18)4-14;;/h7-8H,3-6,13-14H2,1-2H3,(H,15,17)(H,16,18);2*1H/t7-,8-;;/m0../s1.
What are the key properties of methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride?
methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride has a molecular weight of 455.39 g/mol, XLogP of -1.56, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride is sourced from PubChem (CID 57341762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).