(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid

C23H21NO6 — CID 6351933

IUPAC(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
SMILESCc1cc(OCC(=O)N[C@@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C23H21NO6/c1-13-10-17(20-15-8-5-9-16(15)23(28)30-18(20)11-13)29-12-19(25)24-21(22(26)27)14-6-3-2-4-7-14/h2-4,6-7,10-11,21H,5,8-9,12H2,1H3,(H,24,25)(H,26,27)/t21-/m1/s1
InChIKeyKTXGWIJAWIQNSQ-OAQYLSRUSA-N
MW407.42 g/mol
LogP2.91
Rot. Bonds6

About (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid

(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid (PubChem CID 6351933) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
PubChem CID6351933
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
SMILESCc1cc(OCC(=O)N[C@@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C23H21NO6/c1-13-10-17(20-15-8-5-9-16(15)23(28)30-18(20)11-13)29-12-19(25)24-21(22(26)27)14-6-3-2-4-7-14/h2-4,6-7,10-11,21H,5,8-9,12H2,1H3,(H,24,25)(H,26,27)/t21-/m1/s1
InChIKeyKTXGWIJAWIQNSQ-OAQYLSRUSA-N
XLogP2.91
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 4562834
3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide
CID 73401430
2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]benzamide
CID 4893603
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
CID 3724496
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(4-phenylmethoxyphenyl)acetamide
CID 3832700
(2R)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187
3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid
CID 4834545
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 3833014
3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1187308
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6568167

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid (CID 6351933) is (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid is Cc1cc(OCC(=O)N[C@@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid?
The InChIKey is KTXGWIJAWIQNSQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21NO6/c1-13-10-17(20-15-8-5-9-16(15)23(28)30-18(20)11-13)29-12-19(25)24-21(22(26)27)14-6-3-2-4-7-14/h2-4,6-7,10-11,21H,5,8-9,12H2,1H3,(H,24,25)(H,26,27)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid?
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid has a molecular weight of 407.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 6351933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).