methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate

C20H23N3O4S — CID 135734707

IUPACmethyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1
InChIInChI=1S/C20H23N3O4S/c1-12(28-20-21-14(10-17(24)23-20)11-18(25)27-2)19(26)22-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10,12,16H,5,7,9,11H2,1-2H3,(H,22,26)(H,21,23,24)/t12-,16+/m0/s1
InChIKeyAKSPRVBILMTMSY-BLLLJJGKSA-N
MW401.49 g/mol
LogP2.16
Rot. Bonds6

About methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate (PubChem CID 135734707) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
PubChem CID135734707
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1
InChIInChI=1S/C20H23N3O4S/c1-12(28-20-21-14(10-17(24)23-20)11-18(25)27-2)19(26)22-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10,12,16H,5,7,9,11H2,1-2H3,(H,22,26)(H,21,23,24)/t12-,16+/m0/s1
InChIKeyAKSPRVBILMTMSY-BLLLJJGKSA-N
XLogP2.16
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4817958
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780874
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785079
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 29318003
methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780789
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99949580
(2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51970127
methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734670
(2R)-2-(2-fluorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 8830674
2-(1-methyltetrazol-5-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4878952
(2R)-2-(4-bromophenyl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7785405
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 40749131

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate (CID 135734707) is methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1.
What is the InChIKey of methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The InChIKey is AKSPRVBILMTMSY-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-12(28-20-21-14(10-17(24)23-20)11-18(25)27-2)19(26)22-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10,12,16H,5,7,9,11H2,1-2H3,(H,22,26)(H,21,23,24)/t12-,16+/m0/s1.
What are the key properties of methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?
methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate has a molecular weight of 401.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135734707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).