(2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid

C19H23N5O6S — CID 135423136

IUPAC(2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)CC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)CN2
InChIInChI=1S/C19H23N5O6S/c20-19-23-15-11(16(27)24-19)7-9(8-21-15)1-2-10-3-5-13(31-10)17(28)22-12(18(29)30)4-6-14(25)26/h3,5,9,12H,1-2,4,6-8H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t9?,12-/m0/s1
InChIKeyGQCXGHHHNACOGE-ACGXKRRESA-N
MW449.49 g/mol
LogP0.68
Rot. Bonds9

About (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 135423136) has the molecular formula C19H23N5O6S and a molecular weight of 449.49 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID135423136
Molecular FormulaC19H23N5O6S
Molecular Weight449.49 g/mol
Exact Mass449.14
IUPAC Name(2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)CC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)CN2
InChIInChI=1S/C19H23N5O6S/c20-19-23-15-11(16(27)24-19)7-9(8-21-15)1-2-10-3-5-13(31-10)17(28)22-12(18(29)30)4-6-14(25)26/h3,5,9,12H,1-2,4,6-8H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t9?,12-/m0/s1
InChIKeyGQCXGHHHNACOGE-ACGXKRRESA-N
XLogP0.68
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

Pelitrexol
CID 135431074
N-((5-(2-((6S)-2-Amino-4,6,7,8-tetrahydro-4-oxo-3H-pyrimido(5,4-b)(1,4)thiazin-6-yl)ethyl)-2-thienyl)carbonyl)-L-glutamic acid
CID 135465775
N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid
CID 155818900
N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid
CID 162658194
N-({4-[(1s)-4-(2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl)-1-(Methylsulfanyl)butyl]phenyl}carbonyl)-L-Glutamic Acid
CID 135566721
N-({4-[(1r)-4-(2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl)-1-(Methylsulfanyl)butyl]phenyl}carbonyl)-L-Glutamic Acid
CID 135566722
(S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-ylsulfanyl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
CID 135483994
(S)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl)-ethyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
CID 135515593
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
N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
CID 11248226
N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid
CID 24770896
N-{4-[4-(2-Amino-4-Oxo-1,4-Dihydrothieno[2,3-D]pyrimidin-6-Yl)butyl]benzoyl}-L-Glutamic Acid
CID 24771725

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 135423136) is (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)CC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)CN2.
What is the InChIKey of (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is GQCXGHHHNACOGE-ACGXKRRESA-N. The full InChI is InChI=1S/C19H23N5O6S/c20-19-23-15-11(16(27)24-19)7-9(8-21-15)1-2-10-3-5-13(31-10)17(28)22-12(18(29)30)4-6-14(25)26/h3,5,9,12H,1-2,4,6-8H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 449.49 g/mol, XLogP of 0.68, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 135423136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).