(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid

C20H24ClN5O5 — CID 15747079

IUPAC(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(Cl)cc(NCCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)n1
InChIInChI=1S/C20H24ClN5O5/c21-15-11-16(26-20(22)25-15)23-10-2-1-3-12-4-6-13(7-5-12)18(29)24-14(19(30)31)8-9-17(27)28/h4-7,11,14H,1-3,8-10H2,(H,24,29)(H,27,28)(H,30,31)(H3,22,23,25,26)/t14-/m0/s1
InChIKeyPZJXRFNWECZKEF-AWEZNQCLSA-N
MW449.90 g/mol
LogP2.19
Rot. Bonds12

About (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid (PubChem CID 15747079) has the molecular formula C20H24ClN5O5 and a molecular weight of 449.90 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid
PubChem CID15747079
Molecular FormulaC20H24ClN5O5
Molecular Weight449.90 g/mol
Exact Mass449.15
IUPAC Name(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(Cl)cc(NCCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)n1
InChIInChI=1S/C20H24ClN5O5/c21-15-11-16(26-20(22)25-15)23-10-2-1-3-12-4-6-13(7-5-12)18(29)24-14(19(30)31)8-9-17(27)28/h4-7,11,14H,1-3,8-10H2,(H,24,29)(H,27,28)(H,30,31)(H3,22,23,25,26)/t14-/m0/s1
InChIKeyPZJXRFNWECZKEF-AWEZNQCLSA-N
XLogP2.19
TPSA167.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 67625890
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
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-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849022
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
(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-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid (CID 15747079) is (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid is Nc1nc(Cl)cc(NCCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid?
The InChIKey is PZJXRFNWECZKEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24ClN5O5/c21-15-11-16(26-20(22)25-15)23-10-2-1-3-12-4-6-13(7-5-12)18(29)24-14(19(30)31)8-9-17(27)28/h4-7,11,14H,1-3,8-10H2,(H,24,29)(H,27,28)(H,30,31)(H3,22,23,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid has a molecular weight of 449.90 g/mol, XLogP of 2.19, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 15747079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).