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

C20H25NO5 — CID 40646841

IUPAC(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O
InChIInChI=1S/C20H25NO5/c1-3-11(2)17(19(23)24)21-10-15-16(22)9-8-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h8-9,11,17,21-22H,3-7,10H2,1-2H3,(H,23,24)/t11-,17-/m1/s1
InChIKeyUYFNOTJIQGIEIF-PIGZYNQJSA-N
MW359.42 g/mol
LogP2.97
Rot. Bonds6

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

(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid (PubChem CID 40646841) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
PubChem CID40646841
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O
InChIInChI=1S/C20H25NO5/c1-3-11(2)17(19(23)24)21-10-15-16(22)9-8-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h8-9,11,17,21-22H,3-7,10H2,1-2H3,(H,23,24)/t11-,17-/m1/s1
InChIKeyUYFNOTJIQGIEIF-PIGZYNQJSA-N
XLogP2.97
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.97
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,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid
CID 5413023
(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
CID 7076001
diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
CID 6078864
(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
CID 6984327
(2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid
CID 6352911
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3848957
(2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid
CID 38990191
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate
CID 7081409
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
CID 42234471
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid?
The IUPAC name of (2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid (CID 40646841) is (2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O.
What is the InChIKey of (2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid?
The InChIKey is UYFNOTJIQGIEIF-PIGZYNQJSA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-11(2)17(19(23)24)21-10-15-16(22)9-8-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h8-9,11,17,21-22H,3-7,10H2,1-2H3,(H,23,24)/t11-,17-/m1/s1.
What are the key properties of (2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid?
(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid has a molecular weight of 359.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 40646841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).