(2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid

C21H27N5O6S — CID 135566722

IUPAC(2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid
SMILESCS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14-,15+/m0/s1
InChIKeyGEZLAVXTPLTVRU-LSDHHAIUSA-N
MW477.54 g/mol
LogP1.41
Rot. Bonds12

About (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid (PubChem CID 135566722) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid
PubChem CID135566722
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name(2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid
SMILESCS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14-,15+/m0/s1
InChIKeyGEZLAVXTPLTVRU-LSDHHAIUSA-N
XLogP1.41
TPSA201.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 51.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid (CID 135566722) is (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid is CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid?
The InChIKey is GEZLAVXTPLTVRU-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid has a molecular weight of 477.54 g/mol, XLogP of 1.41, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135566722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).