(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid

C21H23N7O5 — CID 58102017

IUPAC(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)C[C@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H23N7O5/c1-28(10-13-9-24-19-17(25-13)18(22)26-21(23)27-19)14-5-2-11(3-6-14)15(29)8-12(20(32)33)4-7-16(30)31/h2-3,5-6,9,12H,4,7-8,10H2,1H3,(H,30,31)(H,32,33)(H4,22,23,24,26,27)/t12-/m0/s1
InChIKeyRDSALOWTVSBEQJ-LBPRGKRZSA-N
MW453.46 g/mol
LogP1.36
Rot. Bonds10

About (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid

(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid (PubChem CID 58102017) has the molecular formula C21H23N7O5 and a molecular weight of 453.46 g/mol. Its IUPAC name is (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid
PubChem CID58102017
Molecular FormulaC21H23N7O5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)C[C@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H23N7O5/c1-28(10-13-9-24-19-17(25-13)18(22)26-21(23)27-19)14-5-2-11(3-6-14)15(29)8-12(20(32)33)4-7-16(30)31/h2-3,5-6,9,12H,4,7-8,10H2,1H3,(H,30,31)(H,32,33)(H4,22,23,24,26,27)/t12-/m0/s1
InChIKeyRDSALOWTVSBEQJ-LBPRGKRZSA-N
XLogP1.36
TPSA198.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]-6-methyl-5-oxoheptanoic acid
CID 158915180
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 15950455
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate
CID 158108776
(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid
CID 157390870
(2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)
CID 11366370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid?
The IUPAC name of (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid (CID 58102017) is (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)C[C@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid?
The InChIKey is RDSALOWTVSBEQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23N7O5/c1-28(10-13-9-24-19-17(25-13)18(22)26-21(23)27-19)14-5-2-11(3-6-14)15(29)8-12(20(32)33)4-7-16(30)31/h2-3,5-6,9,12H,4,7-8,10H2,1H3,(H,30,31)(H,32,33)(H4,22,23,24,26,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid?
(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid has a molecular weight of 453.46 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid is sourced from PubChem (CID 58102017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).