methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate

C13H18N2O3S — CID 102060390

IUPACmethyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](N)CSCc1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-18-12(16)7-15-13(17)11(14)9-19-8-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyKVYHZZIGUBABFI-NSHDSACASA-N
MW282.37 g/mol
LogP0.54
Rot. Bonds7

About methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate

methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate (PubChem CID 102060390) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
PubChem CID102060390
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](N)CSCc1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-18-12(16)7-15-13(17)11(14)9-19-8-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyKVYHZZIGUBABFI-NSHDSACASA-N
XLogP0.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride
CID 131876714
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
methyl 2-[[(2R)-2-acetamido-3-(benzyldisulfanyl)propanoyl]amino]acetate
CID 102043631
benzyl 2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 159493604
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
methyl 4-(benzylsulfanylmethyl)hexanoate
CID 57000248
propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
CID 71879043
ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate
CID 10041948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate (CID 102060390) is methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](N)CSCc1ccccc1.
What is the InChIKey of methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate?
The InChIKey is KVYHZZIGUBABFI-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-18-12(16)7-15-13(17)11(14)9-19-8-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate?
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate has a molecular weight of 282.37 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 102060390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).