benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate

C19H21N3O4 — CID 166365945

IUPACbenzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate
SMILESO=C(NC(CO)C(=O)OCc1ccccc1)c1cnc2c(c1)CCCN2
InChIInChI=1S/C19H21N3O4/c23-11-16(19(25)26-12-13-5-2-1-3-6-13)22-18(24)15-9-14-7-4-8-20-17(14)21-10-15/h1-3,5-6,9-10,16,23H,4,7-8,11-12H2,(H,20,21)(H,22,24)
InChIKeyIBWCTSUHTJCXAA-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.27
Rot. Bonds6

About benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate

benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate (PubChem CID 166365945) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate
PubChem CID166365945
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namebenzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate
SMILESO=C(NC(CO)C(=O)OCc1ccccc1)c1cnc2c(c1)CCCN2
InChIInChI=1S/C19H21N3O4/c23-11-16(19(25)26-12-13-5-2-1-3-6-13)22-18(24)15-9-14-7-4-8-20-17(14)21-10-15/h1-3,5-6,9-10,16,23H,4,7-8,11-12H2,(H,20,21)(H,22,24)
InChIKeyIBWCTSUHTJCXAA-UHFFFAOYSA-N
XLogP1.27
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(phenylmethoxycarbonylamino)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]pyrazol-4-yl]propanoic acid
CID 156522738
benzyl (2S)-3-hydroxy-2-[(4-propan-2-yloxybenzoyl)amino]propanoate
CID 46201346
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate
CID 59665357
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
benzyl 3-hydroxy-2-(3-hydroxybutanoylamino)propanoate
CID 143560110
benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate
CID 51002849
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
2-aminoacetamide;benzyl 3-hydroxy-2-(propanoylamino)propanoate
CID 143560156
3-hydroxy-2-(quinoline-3-carbonylamino)propanoic acid
CID 110489479
benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate
CID 91411515
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate?
The IUPAC name of benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate (CID 166365945) is benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate.
What is the SMILES notation for benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate?
The canonical SMILES for benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate is O=C(NC(CO)C(=O)OCc1ccccc1)c1cnc2c(c1)CCCN2.
What is the InChIKey of benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate?
The InChIKey is IBWCTSUHTJCXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-11-16(19(25)26-12-13-5-2-1-3-6-13)22-18(24)15-9-14-7-4-8-20-17(14)21-10-15/h1-3,5-6,9-10,16,23H,4,7-8,11-12H2,(H,20,21)(H,22,24).
What are the key properties of benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate?
benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate has a molecular weight of 355.39 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-2-(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 166365945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).