(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid

C22H27NO6 — CID 42235190

IUPAC(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid
SMILESCc1cc(O[C@H](C)C(=O)N[C@H](C(=O)O)C(C)C)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C22H27NO6/c1-11(2)19(21(25)26)23-20(24)13(4)28-16-9-12(3)10-17-18(16)14-7-5-6-8-15(14)22(27)29-17/h9-11,13,19H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t13-,19+/m1/s1
InChIKeyNINAZKHSCYVPNG-YJYMSZOUSA-N
MW401.46 g/mol
LogP2.97
Rot. Bonds6

About (2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid (PubChem CID 42235190) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid
PubChem CID42235190
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid
SMILESCc1cc(O[C@H](C)C(=O)N[C@H](C(=O)O)C(C)C)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C22H27NO6/c1-11(2)19(21(25)26)23-20(24)13(4)28-16-9-12(3)10-17-18(16)14-7-5-6-8-15(14)22(27)29-17/h9-11,13,19H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t13-,19+/m1/s1
InChIKeyNINAZKHSCYVPNG-YJYMSZOUSA-N
XLogP2.97
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.97
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

(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid
CID 163358700
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-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid
CID 3329202
2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid
CID 3748403
3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
CID 71949437
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
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 7632747
(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide
CID 40512592
(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 (2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid?
The IUPAC name of (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) is (2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid is Cc1cc(O[C@H](C)C(=O)N[C@H](C(=O)O)C(C)C)c2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of (2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid?
The InChIKey is NINAZKHSCYVPNG-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H27NO6/c1-11(2)19(21(25)26)23-20(24)13(4)28-16-9-12(3)10-17-18(16)14-7-5-6-8-15(14)22(27)29-17/h9-11,13,19H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t13-,19+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid has a molecular weight of 401.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid is sourced from PubChem (CID 42235190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).