(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid

C21H26N4O6 — CID 136702970

IUPAC(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
SMILESCc1nc(N)[nH]c(=O)c1CCCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H26N4O6/c1-12-15(19(29)25-21(22)23-12)5-3-2-4-13-6-8-14(9-7-13)18(28)24-16(20(30)31)10-11-17(26)27/h6-9,16H,2-5,10-11H2,1H3,(H,24,28)(H,26,27)(H,30,31)(H3,22,23,25,29)/t16-/m0/s1
InChIKeyAEMDLHXBCDSMLG-INIZCTEOSA-N
MW430.46 g/mol
LogP1.27
Rot. Bonds11

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

(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid (PubChem CID 136702970) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
PubChem CID136702970
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
SMILESCc1nc(N)[nH]c(=O)c1CCCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H26N4O6/c1-12-15(19(29)25-21(22)23-12)5-3-2-4-13-6-8-14(9-7-13)18(28)24-16(20(30)31)10-11-17(26)27/h6-9,16H,2-5,10-11H2,1H3,(H,24,28)(H,26,27)(H,30,31)(H3,22,23,25,29)/t16-/m0/s1
InChIKeyAEMDLHXBCDSMLG-INIZCTEOSA-N
XLogP1.27
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
CID 135473866
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167
(2S)-2-[[4-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624
(2S)-2-[[4-[5-(2-amino-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]benzoyl]amino]pentanedioic acid
CID 138504509
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
D-Pemetrexed Hydrate
CID 137190285
disodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;hydride
CID 173109828
(2S)-2-[[4-[2-(2-amino-4,6-dioxo-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135565729
2-[[4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171369709
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135877968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid (CID 136702970) is (2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid is Cc1nc(N)[nH]c(=O)c1CCCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
The InChIKey is AEMDLHXBCDSMLG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-12-15(19(29)25-21(22)23-12)5-3-2-4-13-6-8-14(9-7-13)18(28)24-16(20(30)31)10-11-17(26)27/h6-9,16H,2-5,10-11H2,1H3,(H,24,28)(H,26,27)(H,30,31)(H3,22,23,25,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid has a molecular weight of 430.46 g/mol, XLogP of 1.27, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 136702970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).