(2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid

C20H20N6O5 — CID 90682868

IUPAC(2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCn1c(=O)c2c(ncn2CC(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)O)n(C)c1=O
InChIInChI=1S/C20H20N6O5/c1-24-17-16(18(28)25(2)20(24)31)26(10-21-17)9-15(27)23-14(19(29)30)8-12-7-11-5-3-4-6-13(11)22-12/h3-7,10,14,22H,8-9H2,1-2H3,(H,23,27)(H,29,30)/t14-/m0/s1
InChIKeyVHNQNLVAKQVCSI-AWEZNQCLSA-N
MW424.42 g/mol
LogP-0.27
Rot. Bonds6

About (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid

(2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 90682868) has the molecular formula C20H20N6O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID90682868
Molecular FormulaC20H20N6O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name(2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCn1c(=O)c2c(ncn2CC(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)O)n(C)c1=O
InChIInChI=1S/C20H20N6O5/c1-24-17-16(18(28)25(2)20(24)31)26(10-21-17)9-15(27)23-14(19(29)30)8-12-7-11-5-3-4-6-13(11)22-12/h3-7,10,14,22H,8-9H2,1-2H3,(H,23,27)(H,29,30)/t14-/m0/s1
InChIKeyVHNQNLVAKQVCSI-AWEZNQCLSA-N
XLogP-0.27
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 90682868) is (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid is Cn1c(=O)c2c(ncn2CC(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)O)n(C)c1=O.
What is the InChIKey of (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The InChIKey is VHNQNLVAKQVCSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N6O5/c1-24-17-16(18(28)25(2)20(24)31)26(10-21-17)9-15(27)23-14(19(29)30)8-12-7-11-5-3-4-6-13(11)22-12/h3-7,10,14,22H,8-9H2,1-2H3,(H,23,27)(H,29,30)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid?
(2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 424.42 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 90682868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).