(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid

C20H21NO5 — CID 42234471

IUPAC(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
SMILESCCCC[C@@H](NCc1c(O)ccc2c1oc(=O)c1ccccc12)C(=O)O
InChIInChI=1S/C20H21NO5/c1-2-3-8-16(19(23)24)21-11-15-17(22)10-9-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h4-7,9-10,16,21-22H,2-3,8,11H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyYTWACHHBSSXCNS-MRXNPFEDSA-N
MW355.39 g/mol
LogP3.38
Rot. Bonds7

About (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid

(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid (PubChem CID 42234471) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
PubChem CID42234471
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
SMILESCCCC[C@@H](NCc1c(O)ccc2c1oc(=O)c1ccccc12)C(=O)O
InChIInChI=1S/C20H21NO5/c1-2-3-8-16(19(23)24)21-11-15-17(22)10-9-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h4-7,9-10,16,21-22H,2-3,8,11H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyYTWACHHBSSXCNS-MRXNPFEDSA-N
XLogP3.38
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.38
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
CID 7076001
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 6081282
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
CID 167496418
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid
CID 5413023
(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
CID 40646841
3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
CID 6309365
2-(benzylamino)nonanoic acid
CID 54889620
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid?
The IUPAC name of (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid (CID 42234471) is (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid?
The canonical SMILES for (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid is CCCC[C@@H](NCc1c(O)ccc2c1oc(=O)c1ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid?
The InChIKey is YTWACHHBSSXCNS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21NO5/c1-2-3-8-16(19(23)24)21-11-15-17(22)10-9-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h4-7,9-10,16,21-22H,2-3,8,11H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid?
(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid is sourced from PubChem (CID 42234471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).