methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate

C14H20N2O3S — CID 9347438

IUPACmethyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)CSc1ccccn1)C(=O)OC
InChIInChI=1S/C14H20N2O3S/c1-4-10(2)13(14(18)19-3)16-11(17)9-20-12-7-5-6-8-15-12/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)/t10-,13+/m0/s1
InChIKeyBVXJFVFTMHSPEX-GXFFZTMASA-N
MW296.39 g/mol
LogP1.88
Rot. Bonds7

About methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate

methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate (PubChem CID 9347438) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate
PubChem CID9347438
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)CSc1ccccn1)C(=O)OC
InChIInChI=1S/C14H20N2O3S/c1-4-10(2)13(14(18)19-3)16-11(17)9-20-12-7-5-6-8-15-12/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)/t10-,13+/m0/s1
InChIKeyBVXJFVFTMHSPEX-GXFFZTMASA-N
XLogP1.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-phenylethyl]-2-pyridin-2-ylsulfanylacetamide
CID 684786
methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 61031463
methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
CID 9288743
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate
CID 8617314
methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate
CID 8807556
methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8848874
N-(2-hydroxypropyl)-2-pyridin-2-ylsulfanylacetamide
CID 3260207
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
N-[2-[(2R)-butan-2-yl]phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 8813692
methyl (2S,3S)-2-[[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 9340993
N-carbamoyl-2-pyridin-2-ylsulfanylacetamide
CID 5147544

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate?
The IUPAC name of methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate (CID 9347438) is methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate?
The canonical SMILES for methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate is CC[C@H](C)[C@@H](NC(=O)CSc1ccccn1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate?
The InChIKey is BVXJFVFTMHSPEX-GXFFZTMASA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-10(2)13(14(18)19-3)16-11(17)9-20-12-7-5-6-8-15-12/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)/t10-,13+/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate?
methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate has a molecular weight of 296.39 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate is sourced from PubChem (CID 9347438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).