(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C24H31N3O5 — CID 146462629

IUPAC(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESO=C(O)[C@H](CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C24H31N3O5/c28-21(17-7-2-1-3-8-17)23(29)27-20(24(30)31)13-16-32-15-5-4-10-19-12-11-18-9-6-14-25-22(18)26-19/h1-3,7-8,11-12,20-21,28H,4-6,9-10,13-16H2,(H,25,26)(H,27,29)(H,30,31)/t20-,21-/m0/s1
InChIKeyLEPSDCHUBMLIMT-SFTDATJTSA-N
MW441.53 g/mol
LogP2.47
Rot. Bonds12

About (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 146462629) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
PubChem CID146462629
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESO=C(O)[C@H](CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C24H31N3O5/c28-21(17-7-2-1-3-8-17)23(29)27-20(24(30)31)13-16-32-15-5-4-10-19-12-11-18-9-6-14-25-22(18)26-19/h1-3,7-8,11-12,20-21,28H,4-6,9-10,13-16H2,(H,25,26)(H,27,29)(H,30,31)/t20-,21-/m0/s1
InChIKeyLEPSDCHUBMLIMT-SFTDATJTSA-N
XLogP2.47
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462788
2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]butanoic acid
CID 149465295
2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833006
2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 174336730
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196
N-[2-hydroxy-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]acetamide
CID 174333314
(2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 162483569
2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171832947
2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833257
(2S)-2-[[1-(5-chloro-3-methylimidazol-4-yl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833120
2-[[1-(2-cyano-6-methoxyphenyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833094
2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 175195579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 146462629) is (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is O=C(O)[C@H](CCOCCCCc1ccc2c(n1)NCCC2)NC(=O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The InChIKey is LEPSDCHUBMLIMT-SFTDATJTSA-N. The full InChI is InChI=1S/C24H31N3O5/c28-21(17-7-2-1-3-8-17)23(29)27-20(24(30)31)13-16-32-15-5-4-10-19-12-11-18-9-6-14-25-22(18)26-19/h1-3,7-8,11-12,20-21,28H,4-6,9-10,13-16H2,(H,25,26)(H,27,29)(H,30,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 441.53 g/mol, XLogP of 2.47, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 146462629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).