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

C22H26NO6- — CID 6569031

IUPAC(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)[O-]
InChIInChI=1S/C22H27NO6/c1-4-12(2)19(21(25)26)23-20(24)13(3)28-14-9-10-16-15-7-5-6-8-17(15)22(27)29-18(16)11-14/h9-13,19H,4-8H2,1-3H3,(H,23,24)(H,25,26)/p-1/t12-,13-,19+/m1/s1
InChIKeyMGHCIGMRLGCRMV-VPZZIHKRSA-M
MW400.45 g/mol
LogP1.72
Rot. Bonds7

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

(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate (PubChem CID 6569031) has the molecular formula C22H26NO6- and a molecular weight of 400.45 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
PubChem CID6569031
Molecular FormulaC22H26NO6-
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)[O-]
InChIInChI=1S/C22H27NO6/c1-4-12(2)19(21(25)26)23-20(24)13(3)28-14-9-10-16-15-7-5-6-8-17(15)22(27)29-18(16)11-14/h9-13,19H,4-8H2,1-3H3,(H,23,24)(H,25,26)/p-1/t12-,13-,19+/m1/s1
InChIKeyMGHCIGMRLGCRMV-VPZZIHKRSA-M
XLogP1.72
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
(2S,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614
N-[3-(dimethylamino)propyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904178
[(2R)-butan-2-yl] (2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085278
4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
CID 3812431
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 4974634
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7596370
N-(2-methyltriazol-4-yl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171386502
N-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171913376
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate?
The IUPAC name of (2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate (CID 6569031) is (2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate.
What is the SMILES notation for (2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate?
The canonical SMILES for (2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate is CC[C@@H](C)[C@H](NC(=O)[C@@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)[O-].
What is the InChIKey of (2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate?
The InChIKey is MGHCIGMRLGCRMV-VPZZIHKRSA-M. The full InChI is InChI=1S/C22H27NO6/c1-4-12(2)19(21(25)26)23-20(24)13(3)28-14-9-10-16-15-7-5-6-8-17(15)22(27)29-18(16)11-14/h9-13,19H,4-8H2,1-3H3,(H,23,24)(H,25,26)/p-1/t12-,13-,19+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate?
(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate has a molecular weight of 400.45 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate is sourced from PubChem (CID 6569031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).