(2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate

C21H18NO5- — CID 156619905

IUPAC(2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate
SMILESCc1ccc2oc(=O)cc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c2c1
InChIInChI=1S/C21H19NO5/c1-13-7-8-18-16(9-13)15(12-20(24)27-18)11-19(23)22-17(21(25)26)10-14-5-3-2-4-6-14/h2-9,12,17H,10-11H2,1H3,(H,22,23)(H,25,26)/p-1/t17-/m0/s1
InChIKeyOZONLORFIXMRSD-KRWDZBQOSA-M
MW364.38 g/mol
LogP1.12
Rot. Bonds6

About (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate

(2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 156619905) has the molecular formula C21H18NO5- and a molecular weight of 364.38 g/mol. Its IUPAC name is (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID156619905
Molecular FormulaC21H18NO5-
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name(2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate
SMILESCc1ccc2oc(=O)cc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c2c1
InChIInChI=1S/C21H19NO5/c1-13-7-8-18-16(9-13)15(12-20(24)27-18)11-19(23)22-17(21(25)26)10-14-5-3-2-4-6-14/h2-9,12,17H,10-11H2,1H3,(H,22,23)(H,25,26)/p-1/t17-/m0/s1
InChIKeyOZONLORFIXMRSD-KRWDZBQOSA-M
XLogP1.12
TPSA99.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methyl-2-oxochromen-4-yl)-N-(2-phenylethyl)acetamide
CID 41180238
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(6-methyl-2-oxochromen-4-yl)acetamide
CID 135951834
2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 5044252
(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
CID 7896812
(6-methyl-2-oxochromen-4-yl)methyl-(2-phenylethyl)phosphinic acid
CID 39378216
(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
CID 7092603
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
N'-[2-(5-methyl-1-benzofuran-3-yl)acetyl]-2-phenylacetohydrazide
CID 18872421
(7-methyl-2-oxochromen-4-yl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 30112317
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate (CID 156619905) is (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate is Cc1ccc2oc(=O)cc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c2c1.
What is the InChIKey of (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is OZONLORFIXMRSD-KRWDZBQOSA-M. The full InChI is InChI=1S/C21H19NO5/c1-13-7-8-18-16(9-13)15(12-20(24)27-18)11-19(23)22-17(21(25)26)10-14-5-3-2-4-6-14/h2-9,12,17H,10-11H2,1H3,(H,22,23)(H,25,26)/p-1/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate?
(2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 364.38 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(6-methyl-2-oxochromen-4-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 156619905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).