2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid

C20H26N4O6 — CID 22987124

IUPAC2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCc1ccc2cc(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O)c(=O)[nH]c2n1
InChIInChI=1S/C20H26N4O6/c1-12-5-6-13-9-14(18(28)23-17(13)22-12)10-15(25)24(11-16(26)27)8-7-21-19(29)30-20(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,29)(H,26,27)(H,22,23,28)
InChIKeyPZLCAHCZRUJCBL-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.21
Rot. Bonds7

About 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid

2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (PubChem CID 22987124) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
PubChem CID22987124
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCc1ccc2cc(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O)c(=O)[nH]c2n1
InChIInChI=1S/C20H26N4O6/c1-12-5-6-13-9-14(18(28)23-17(13)22-12)10-15(25)24(11-16(26)27)8-7-21-19(29)30-20(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,29)(H,26,27)(H,22,23,28)
InChIKeyPZLCAHCZRUJCBL-UHFFFAOYSA-N
XLogP1.21
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (CID 22987124) is 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is Cc1ccc2cc(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O)c(=O)[nH]c2n1.
What is the InChIKey of 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The InChIKey is PZLCAHCZRUJCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-12-5-6-13-9-14(18(28)23-17(13)22-12)10-15(25)24(11-16(26)27)8-7-21-19(29)30-20(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,29)(H,26,27)(H,22,23,28).
What are the key properties of 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid has a molecular weight of 418.45 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 22987124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).