(2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid

C19H21FN8O5S — CID 10505285

IUPAC(2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid
SMILESCc1cc(C(=O)N[C@@H](C[C@@H](F)C(=O)O)C(=O)O)sc1N(C)Cc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C19H21FN8O5S/c1-7-3-11(15(29)25-10(18(32)33)4-9(20)17(30)31)34-16(7)28(2)6-8-5-23-14-12(24-8)13(21)26-19(22)27-14/h3,5,9-10H,4,6H2,1-2H3,(H,25,29)(H,30,31)(H,32,33)(H4,21,22,23,26,27)/t9-,10+/m1/s1
InChIKeyWZGAQKHMXBMHTI-ZJUUUORDSA-N
MW492.49 g/mol
LogP0.59
Rot. Bonds9

About (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid

(2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid (PubChem CID 10505285) has the molecular formula C19H21FN8O5S and a molecular weight of 492.49 g/mol. Its IUPAC name is (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid
PubChem CID10505285
Molecular FormulaC19H21FN8O5S
Molecular Weight492.49 g/mol
Exact Mass492.13
IUPAC Name(2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid
SMILESCc1cc(C(=O)N[C@@H](C[C@@H](F)C(=O)O)C(=O)O)sc1N(C)Cc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C19H21FN8O5S/c1-7-3-11(15(29)25-10(18(32)33)4-9(20)17(30)31)34-16(7)28(2)6-8-5-23-14-12(24-8)13(21)26-19(22)27-14/h3,5,9-10H,4,6H2,1-2H3,(H,25,29)(H,30,31)(H,32,33)(H4,21,22,23,26,27)/t9-,10+/m1/s1
InChIKeyWZGAQKHMXBMHTI-ZJUUUORDSA-N
XLogP0.59
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

dimethyl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
CID 10673539
dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
CID 10650831
dipropan-2-yl (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
CID 10840917
(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
CID 10766811
2-amino-4-fluoropentanedioic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 87132085
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10713
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(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
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid
CID 170255875
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid?
The IUPAC name of (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid (CID 10505285) is (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid.
What is the SMILES notation for (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid?
The canonical SMILES for (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid is Cc1cc(C(=O)N[C@@H](C[C@@H](F)C(=O)O)C(=O)O)sc1N(C)Cc1cnc2nc(N)nc(N)c2n1.
What is the InChIKey of (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid?
The InChIKey is WZGAQKHMXBMHTI-ZJUUUORDSA-N. The full InChI is InChI=1S/C19H21FN8O5S/c1-7-3-11(15(29)25-10(18(32)33)4-9(20)17(30)31)34-16(7)28(2)6-8-5-23-14-12(24-8)13(21)26-19(22)27-14/h3,5,9-10H,4,6H2,1-2H3,(H,25,29)(H,30,31)(H,32,33)(H4,21,22,23,26,27)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid?
(2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid has a molecular weight of 492.49 g/mol, XLogP of 0.59, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioic acid is sourced from PubChem (CID 10505285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).