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

C21H27N5O6S — CID 135566721

IUPAC(2S)-2-[[4-[(1S)-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-GJZGRUSLSA-N
MW477.54 g/mol
LogP1.41
Rot. Bonds12

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

(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid (PubChem CID 135566721) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid
PubChem CID135566721
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name(2S)-2-[[4-[(1S)-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-GJZGRUSLSA-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

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

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Related Compounds

Lometrexol
CID 135413518
Pelitrexol
CID 135431074
Ddathf
CID 135436405
N-({4-[(1r)-4-(2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl)-1-(Methylsulfanyl)butyl]phenyl}carbonyl)-L-Glutamic Acid
CID 135566722
Dideazaacyclotetrahydrofolic Acid
CID 135884475
10-trifluoroacetyl-DDACTHF
CID 135929093
2-{4-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid
CID 136035748
(2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid
CID 135566202
(S)-2-{[6-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-ylsulfanylmethyl)-4,5,6,7-tetrahydro-benzo[b]thiophene-2-carbonyl]-amino}-pentanedioic acid
CID 135497378
(S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-ylsulfanyl)-propyl]-3-methyl-thiophene-2-carbonyl}-amino)-pentanedioic acid
CID 135548219
2-[[4-[2-(2-Amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135576257
2-[[4-[3-(2-Amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 135576258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid (CID 135566721) is (2S)-2-[[4-[(1S)-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-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(1S)-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-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid?
The InChIKey is GEZLAVXTPLTVRU-GJZGRUSLSA-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-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(1S)-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-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135566721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).