(2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid

C21H29N5O4 — CID 110154597

IUPAC(2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid
SMILESCc1cc(N2CCC(O)(CN(C)C(=O)CC[C@H](N)C(=O)O)CC2)c2cnccc2n1
InChIInChI=1S/C21H29N5O4/c1-14-11-18(15-12-23-8-5-17(15)24-14)26-9-6-21(30,7-10-26)13-25(2)19(27)4-3-16(22)20(28)29/h5,8,11-12,16,30H,3-4,6-7,9-10,13,22H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyQNPZYNHYRQMYLO-INIZCTEOSA-N
MW415.49 g/mol
LogP0.92
Rot. Bonds7

About (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid (PubChem CID 110154597) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid
PubChem CID110154597
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid
SMILESCc1cc(N2CCC(O)(CN(C)C(=O)CC[C@H](N)C(=O)O)CC2)c2cnccc2n1
InChIInChI=1S/C21H29N5O4/c1-14-11-18(15-12-23-8-5-17(15)24-14)26-9-6-21(30,7-10-26)13-25(2)19(27)4-3-16(22)20(28)29/h5,8,11-12,16,30H,3-4,6-7,9-10,13,22H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyQNPZYNHYRQMYLO-INIZCTEOSA-N
XLogP0.92
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid (CID 110154597) is (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid is Cc1cc(N2CCC(O)(CN(C)C(=O)CC[C@H](N)C(=O)O)CC2)c2cnccc2n1.
What is the InChIKey of (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid?
The InChIKey is QNPZYNHYRQMYLO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-14-11-18(15-12-23-8-5-17(15)24-14)26-9-6-21(30,7-10-26)13-25(2)19(27)4-3-16(22)20(28)29/h5,8,11-12,16,30H,3-4,6-7,9-10,13,22H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid has a molecular weight of 415.49 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 110154597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).