(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid

C20H25NO6 — CID 44667762

IUPAC(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
SMILESCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](C(=O)O)C(C)CC)ccc12
InChIInChI=1S/C20H25NO6/c1-5-11(3)18(20(24)25)21-16(22)10-26-15-8-7-14-13(6-2)9-17(23)27-19(14)12(15)4/h7-9,11,18H,5-6,10H2,1-4H3,(H,21,22)(H,24,25)/t11?,18-/m1/s1
InChIKeyQRDQSTNEKCZZRI-KKIBXBACSA-N
MW375.42 g/mol
LogP2.66
Rot. Bonds8

About (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid

(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid (PubChem CID 44667762) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
PubChem CID44667762
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
SMILESCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](C(=O)O)C(C)CC)ccc12
InChIInChI=1S/C20H25NO6/c1-5-11(3)18(20(24)25)21-16(22)10-26-15-8-7-14-13(6-2)9-17(23)27-19(14)12(15)4/h7-9,11,18H,5-6,10H2,1-4H3,(H,21,22)(H,24,25)/t11?,18-/m1/s1
InChIKeyQRDQSTNEKCZZRI-KKIBXBACSA-N
XLogP2.66
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.66
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

3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
CID 3674779
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
CID 71951004
5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 3412961
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3731948
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8563913
(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 42235156
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
propyl 2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetate
CID 2271747
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-octan-2-yl]acetamide
CID 8564343
(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 26917736
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid (CID 44667762) is (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid is CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](C(=O)O)C(C)CC)ccc12.
What is the InChIKey of (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid?
The InChIKey is QRDQSTNEKCZZRI-KKIBXBACSA-N. The full InChI is InChI=1S/C20H25NO6/c1-5-11(3)18(20(24)25)21-16(22)10-26-15-8-7-14-13(6-2)9-17(23)27-19(14)12(15)4/h7-9,11,18H,5-6,10H2,1-4H3,(H,21,22)(H,24,25)/t11?,18-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid?
(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid has a molecular weight of 375.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 44667762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).