(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid

C18H21NO6 — CID 906552

IUPAC(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
SMILESCc1c(C)c2ccc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2oc1=O
InChIInChI=1S/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyPLXLRVAXHPNNEE-INIZCTEOSA-N
MW347.37 g/mol
LogP2.01
Rot. Bonds6

About (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid (PubChem CID 906552) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
PubChem CID906552
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
SMILESCc1c(C)c2ccc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2oc1=O
InChIInChI=1S/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyPLXLRVAXHPNNEE-INIZCTEOSA-N
XLogP2.01
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.01
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)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
CID 7082355
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid
CID 3716329
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
(2S,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid (CID 906552) is (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid is Cc1c(C)c2ccc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2oc1=O.
What is the InChIKey of (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid?
The InChIKey is PLXLRVAXHPNNEE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 906552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).