(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid

C23H29NO6 — CID 163358700

IUPAC(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid
SMILESCc1cc(OC(C)C(=O)N[C@H](CC(C)C)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C23H29NO6/c1-12(2)9-17(22(26)27)24-21(25)14(4)29-18-10-13(3)11-19-20(18)15-7-5-6-8-16(15)23(28)30-19/h10-12,14,17H,5-9H2,1-4H3,(H,24,25)(H,26,27)/t14?,17-/m1/s1
InChIKeyURQIILWNBLGRRJ-FBMWCMRBSA-N
MW415.49 g/mol
LogP3.36
Rot. Bonds7

About (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid

(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid (PubChem CID 163358700) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid
PubChem CID163358700
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid
SMILESCc1cc(OC(C)C(=O)N[C@H](CC(C)C)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C23H29NO6/c1-12(2)9-17(22(26)27)24-21(25)14(4)29-18-10-13(3)11-19-20(18)15-7-5-6-8-16(15)23(28)30-19/h10-12,14,17H,5-9H2,1-4H3,(H,24,25)(H,26,27)/t14?,17-/m1/s1
InChIKeyURQIILWNBLGRRJ-FBMWCMRBSA-N
XLogP3.36
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid
CID 3329202
(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid
CID 42235190
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068
methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 854485
2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid
CID 3748403
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 7632747
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 4903416
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 7583178
(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide
CID 40512592
1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 701957
(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate
CID 7077000

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid (CID 163358700) is (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid is Cc1cc(OC(C)C(=O)N[C@H](CC(C)C)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid?
The InChIKey is URQIILWNBLGRRJ-FBMWCMRBSA-N. The full InChI is InChI=1S/C23H29NO6/c1-12(2)9-17(22(26)27)24-21(25)14(4)29-18-10-13(3)11-19-20(18)15-7-5-6-8-16(15)23(28)30-19/h10-12,14,17H,5-9H2,1-4H3,(H,24,25)(H,26,27)/t14?,17-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid?
(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid is sourced from PubChem (CID 163358700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).