(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid

C19H23NO5 — CID 7076001

IUPAC(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
SMILESCCC[C@@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O
InChIInChI=1S/C19H23NO5/c1-2-5-15(18(22)23)20-10-14-16(21)9-8-12-11-6-3-4-7-13(11)19(24)25-17(12)14/h8-9,15,20-21H,2-7,10H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyXYIXRUSSFODCSE-OAHLLOKOSA-N
MW345.40 g/mol
LogP2.72
Rot. Bonds6

About (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid

(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid (PubChem CID 7076001) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
PubChem CID7076001
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
SMILESCCC[C@@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O
InChIInChI=1S/C19H23NO5/c1-2-5-15(18(22)23)20-10-14-16(21)9-8-12-11-6-3-4-7-13(11)19(24)25-17(12)14/h8-9,15,20-21H,2-7,10H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyXYIXRUSSFODCSE-OAHLLOKOSA-N
XLogP2.72
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.72
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'}

Analyze (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid with MolForge

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Related Compounds

(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
(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
CID 42234471
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
CID 6984327
2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 6081282
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
CID 167496418
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate
CID 7081409
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
CID 52995373
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid
CID 6229226

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid?
The IUPAC name of (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid (CID 7076001) is (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid is CCC[C@@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O.
What is the InChIKey of (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid?
The InChIKey is XYIXRUSSFODCSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23NO5/c1-2-5-15(18(22)23)20-10-14-16(21)9-8-12-11-6-3-4-7-13(11)19(24)25-17(12)14/h8-9,15,20-21H,2-7,10H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid?
(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.72, 6 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-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid is sourced from PubChem (CID 7076001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).