(2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid

C13H21N3O5 — CID 107840639

IUPAC(2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
SMILESO=C1CCC2CN(C(=O)NCC[C@H](O)C(=O)O)CCC2N1
InChIInChI=1S/C13H21N3O5/c17-10(12(19)20)3-5-14-13(21)16-6-4-9-8(7-16)1-2-11(18)15-9/h8-10,17H,1-7H2,(H,14,21)(H,15,18)(H,19,20)/t8?,9?,10-/m0/s1
InChIKeyWVMLCRFIKFUHPQ-RTBKNWGFSA-N
MW299.33 g/mol
LogP-0.87
Rot. Bonds4

About (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid

(2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid (PubChem CID 107840639) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
PubChem CID107840639
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
SMILESO=C1CCC2CN(C(=O)NCC[C@H](O)C(=O)O)CCC2N1
InChIInChI=1S/C13H21N3O5/c17-10(12(19)20)3-5-14-13(21)16-6-4-9-8(7-16)1-2-11(18)15-9/h8-10,17H,1-7H2,(H,14,21)(H,15,18)(H,19,20)/t8?,9?,10-/m0/s1
InChIKeyWVMLCRFIKFUHPQ-RTBKNWGFSA-N
XLogP-0.87
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

4-[(2-Oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
CID 81619537
3-[(2-Oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]propanoic acid
CID 81619974
3-[(2-Oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
CID 81620257
2-Hydroxy-3-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]propanoic acid
CID 81620402
2-Methyl-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
CID 81626252
4-[Methyl-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
CID 81626259
4-Hydroxy-2-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
CID 81626260
2-[[(2-Oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]methyl]butanoic acid
CID 81626262
1-(2-Oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 81626263
3-Methyl-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
CID 81626264
4-[(2-Oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]pentanoic acid
CID 81626267
2-[1-(2-Oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)azetidin-3-yl]acetic acid
CID 81626274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid (CID 107840639) is (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid is O=C1CCC2CN(C(=O)NCC[C@H](O)C(=O)O)CCC2N1.
What is the InChIKey of (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid?
The InChIKey is WVMLCRFIKFUHPQ-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H21N3O5/c17-10(12(19)20)3-5-14-13(21)16-6-4-9-8(7-16)1-2-11(18)15-9/h8-10,17H,1-7H2,(H,14,21)(H,15,18)(H,19,20)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid?
(2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid has a molecular weight of 299.33 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 107840639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).