(2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid

C25H28N2O6 — CID 142970414

IUPAC(2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C25H28N2O6/c1-3-4-8-13-33-22-20(32-2)12-11-17-15-18(24(29)27-21(17)22)23(28)26-19(25(30)31)14-16-9-6-5-7-10-16/h5-7,9-12,15,19H,3-4,8,13-14H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t19-/m1/s1
InChIKeyZGZPRBVPEPAGPN-LJQANCHMSA-N
MW452.51 g/mol
LogP3.53
Rot. Bonds11

About (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid

(2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 142970414) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID142970414
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C25H28N2O6/c1-3-4-8-13-33-22-20(32-2)12-11-17-15-18(24(29)27-21(17)22)23(28)26-19(25(30)31)14-16-9-6-5-7-10-16/h5-7,9-12,15,19H,3-4,8,13-14H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t19-/m1/s1
InChIKeyZGZPRBVPEPAGPN-LJQANCHMSA-N
XLogP3.53
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(2-aminophenyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 11509456
benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate
CID 11306720
N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
CID 70685024
N-tert-butyl-7-methoxy-2-oxo-8-(2-phenylmethoxypentoxy)-1H-quinoline-3-carboxamide
CID 142969996
N-tert-butyl-7-methoxy-2-oxo-8-(1-phenylmethoxypentan-2-yloxy)-1H-quinoline-3-carboxamide;ethane
CID 142970066
8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
CID 56673163
(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
CID 119366667
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
2-oxo-8-pentoxy-1H-quinoline-3-carboxylic acid
CID 141025690
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 55694019
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid (CID 142970414) is (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid is CCCCCOc1c(OC)ccc2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(=O)[nH]c12.
What is the InChIKey of (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is ZGZPRBVPEPAGPN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-3-4-8-13-33-22-20(32-2)12-11-17-15-18(24(29)27-21(17)22)23(28)26-19(25(30)31)14-16-9-6-5-7-10-16/h5-7,9-12,15,19H,3-4,8,13-14H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t19-/m1/s1.
What are the key properties of (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 452.51 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 142970414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).