(2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C23H35N3O6 — CID 150325003

IUPAC(2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCC1(C(=O)ON(CCCCc2ccc3c(n2)NCCC3)[C@@H](CCO)C(=O)O)CCOCC1
InChIInChI=1S/C23H35N3O6/c1-23(10-15-31-16-11-23)22(30)32-26(19(9-14-27)21(28)29)13-3-2-6-18-8-7-17-5-4-12-24-20(17)25-18/h7-8,19,27H,2-6,9-16H2,1H3,(H,24,25)(H,28,29)/t19-/m0/s1
InChIKeyGOLAJECFTUJIDR-IBGZPJMESA-N
MW449.55 g/mol
LogP2.17
Rot. Bonds11

About (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 150325003) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID150325003
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name(2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCC1(C(=O)ON(CCCCc2ccc3c(n2)NCCC3)[C@@H](CCO)C(=O)O)CCOCC1
InChIInChI=1S/C23H35N3O6/c1-23(10-15-31-16-11-23)22(30)32-26(19(9-14-27)21(28)29)13-3-2-6-18-8-7-17-5-4-12-24-20(17)25-18/h7-8,19,27H,2-6,9-16H2,1H3,(H,24,25)(H,28,29)/t19-/m0/s1
InChIKeyGOLAJECFTUJIDR-IBGZPJMESA-N
XLogP2.17
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid
CID 150712245
methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 151671564
(2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid
CID 172844502
2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483645
(2S)-4-hydroxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-4-carbonyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
CID 150493523
(2S)-2-[(4-methyloxane-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462133
4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 178062199
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196
2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962818
2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962151
(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
CID 139481324

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 150325003) is (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is CC1(C(=O)ON(CCCCc2ccc3c(n2)NCCC3)[C@@H](CCO)C(=O)O)CCOCC1.
What is the InChIKey of (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is GOLAJECFTUJIDR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N3O6/c1-23(10-15-31-16-11-23)22(30)32-26(19(9-14-27)21(28)29)13-3-2-6-18-8-7-17-5-4-12-24-20(17)25-18/h7-8,19,27H,2-6,9-16H2,1H3,(H,24,25)(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 449.55 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 150325003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).