(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid

C19H17NO6 — CID 6851445

IUPAC(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
SMILESCc1c(OCC(=O)N[C@@H](C)C(=O)O)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C19H17NO6/c1-10-15(25-9-16(21)20-11(2)18(22)23)8-7-13-12-5-3-4-6-14(12)19(24)26-17(10)13/h3-8,11H,9H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyDHCNRCCJWVIOOE-NSHDSACASA-N
MW355.35 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid

(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid (PubChem CID 6851445) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
PubChem CID6851445
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
SMILESCc1c(OCC(=O)N[C@@H](C)C(=O)O)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C19H17NO6/c1-10-15(25-9-16(21)20-11(2)18(22)23)8-7-13-12-5-3-4-6-14(12)19(24)26-17(10)13/h3-8,11H,9H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyDHCNRCCJWVIOOE-NSHDSACASA-N
XLogP2.22
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide;hydrate
CID 51059911
5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
CID 3441402
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 5140703
N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide
CID 73400872
N-[3-(dimethylamino)propyl]-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 4911936
3-(2-chloroprop-2-enoxy)-4-methylbenzo[c]chromen-6-one
CID 2062930
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-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187
3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5237987
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
CID 9156872
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 3840173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid (CID 6851445) is (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid is Cc1c(OCC(=O)N[C@@H](C)C(=O)O)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid?
The InChIKey is DHCNRCCJWVIOOE-NSHDSACASA-N. The full InChI is InChI=1S/C19H17NO6/c1-10-15(25-9-16(21)20-11(2)18(22)23)8-7-13-12-5-3-4-6-14(12)19(24)26-17(10)13/h3-8,11H,9H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid?
(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 6851445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).