(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid

C19H25NO5 — CID 42235240

IUPAC(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
SMILESCCCCc1cc(=O)oc2c(CN[C@H](CCC)C(=O)O)c(O)ccc12
InChIInChI=1S/C19H25NO5/c1-3-5-7-12-10-17(22)25-18-13(12)8-9-16(21)14(18)11-20-15(6-4-2)19(23)24/h8-10,15,20-21H,3-7,11H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyBIZSJKMJQGGFJH-OAHLLOKOSA-N
MW347.41 g/mol
LogP3.18
Rot. Bonds9

About (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid

(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid (PubChem CID 42235240) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
PubChem CID42235240
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
SMILESCCCCc1cc(=O)oc2c(CN[C@H](CCC)C(=O)O)c(O)ccc12
InChIInChI=1S/C19H25NO5/c1-3-5-7-12-10-17(22)25-18-13(12)8-9-16(21)14(18)11-20-15(6-4-2)19(23)24/h8-10,15,20-21H,3-7,11H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyBIZSJKMJQGGFJH-OAHLLOKOSA-N
XLogP3.18
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
CID 42234471
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
CID 167496418
(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
CID 7076001
4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride
CID 44667600
4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride
CID 45370577
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
CID 7081826
(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate
CID 7082300
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
CID 6351511

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid?
The IUPAC name of (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid (CID 42235240) is (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid is CCCCc1cc(=O)oc2c(CN[C@H](CCC)C(=O)O)c(O)ccc12.
What is the InChIKey of (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid?
The InChIKey is BIZSJKMJQGGFJH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-5-7-12-10-17(22)25-18-13(12)8-9-16(21)14(18)11-20-15(6-4-2)19(23)24/h8-10,15,20-21H,3-7,11H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid?
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid has a molecular weight of 347.41 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid is sourced from PubChem (CID 42235240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).