benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate

C19H21NO3S — CID 56608471

IUPACbenzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@H](CS)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H21NO3S/c21-18(23-13-16-9-5-2-6-10-16)12-20-19(22)17(14-24)11-15-7-3-1-4-8-15/h1-10,17,24H,11-14H2,(H,20,22)/t17-/m0/s1
InChIKeyLFABBWTUJCBFQG-KRWDZBQOSA-N
MW343.45 g/mol
LogP2.63
Rot. Bonds8

About benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate

benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate (PubChem CID 56608471) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
PubChem CID56608471
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namebenzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@H](CS)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H21NO3S/c21-18(23-13-16-9-5-2-6-10-16)12-20-19(22)17(14-24)11-15-7-3-1-4-8-15/h1-10,17,24H,11-14H2,(H,20,22)/t17-/m0/s1
InChIKeyLFABBWTUJCBFQG-KRWDZBQOSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007
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CID 15461800
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate
CID 169437128
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
CID 22102408
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CID 169446407
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
CID 54038783
[3-(1,3-thiazol-2-yl)phenyl] 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 142273740

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate (CID 56608471) is benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate is O=C(CNC(=O)[C@H](CS)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate?
The InChIKey is LFABBWTUJCBFQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-18(23-13-16-9-5-2-6-10-16)12-20-19(22)17(14-24)11-15-7-3-1-4-8-15/h1-10,17,24H,11-14H2,(H,20,22)/t17-/m0/s1.
What are the key properties of benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate?
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate has a molecular weight of 343.45 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 56608471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).