methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate

C15H20N2O4S2 — CID 102043631

IUPACmethyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CSSCc1ccccc1)NC(C)=O
InChIInChI=1S/C15H20N2O4S2/c1-11(18)17-13(15(20)16-8-14(19)21-2)10-23-22-9-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,20)(H,17,18)/t13-/m0/s1
InChIKeyWMWAZYZIHKMQIW-ZDUSSCGKSA-N
MW356.47 g/mol
LogP1.36
Rot. Bonds9

About methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate

methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate (PubChem CID 102043631) has the molecular formula C15H20N2O4S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate
PubChem CID102043631
Molecular FormulaC15H20N2O4S2
Molecular Weight356.47 g/mol
Exact Mass356.09
IUPAC Namemethyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CSSCc1ccccc1)NC(C)=O
InChIInChI=1S/C15H20N2O4S2/c1-11(18)17-13(15(20)16-8-14(19)21-2)10-23-22-9-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,20)(H,17,18)/t13-/m0/s1
InChIKeyWMWAZYZIHKMQIW-ZDUSSCGKSA-N
XLogP1.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide
CID 102043629
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
[5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138521688
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 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138532286
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138522022
2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
CID 3507382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate (CID 102043631) is methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CSSCc1ccccc1)NC(C)=O.
What is the InChIKey of methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate?
The InChIKey is WMWAZYZIHKMQIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O4S2/c1-11(18)17-13(15(20)16-8-14(19)21-2)10-23-22-9-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,20)(H,17,18)/t13-/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate?
methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate has a molecular weight of 356.47 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate is sourced from PubChem (CID 102043631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).