(2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid

C21H26N4O5 — CID 67755420

IUPAC(2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
SMILESCCCC(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc(N)nc1C
InChIInChI=1S/C21H26N4O5/c1-3-4-15(16-11-23-21(22)24-12(16)2)13-5-7-14(8-6-13)19(28)25-17(20(29)30)9-10-18(26)27/h5-8,11,15,17H,3-4,9-10H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)(H2,22,23,24)/t15?,17-/m0/s1
InChIKeyCBDDMKGDNQHWPI-LWKPJOBUSA-N
MW414.46 g/mol
LogP2.35
Rot. Bonds10

About (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid (PubChem CID 67755420) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
PubChem CID67755420
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
SMILESCCCC(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc(N)nc1C
InChIInChI=1S/C21H26N4O5/c1-3-4-15(16-11-23-21(22)24-12(16)2)13-5-7-14(8-6-13)19(28)25-17(20(29)30)9-10-18(26)27/h5-8,11,15,17H,3-4,9-10H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)(H2,22,23,24)/t15?,17-/m0/s1
InChIKeyCBDDMKGDNQHWPI-LWKPJOBUSA-N
XLogP2.35
TPSA155.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid
CID 62828511
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302
(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
CID 13478342
(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10255227
2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid
CID 123160353
(2S)-2-[[4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 14077673
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid (CID 67755420) is (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid is CCCC(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc(N)nc1C.
What is the InChIKey of (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
The InChIKey is CBDDMKGDNQHWPI-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-3-4-15(16-11-23-21(22)24-12(16)2)13-5-7-14(8-6-13)19(28)25-17(20(29)30)9-10-18(26)27/h5-8,11,15,17H,3-4,9-10H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)(H2,22,23,24)/t15?,17-/m0/s1.
What are the key properties of (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid has a molecular weight of 414.46 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 67755420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).