(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid

C21H27NO6 — CID 6351192

IUPAC(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)Oc1ccc2c(CC)cc(=O)oc2c1C)C(=O)O
InChIInChI=1S/C21H27NO6/c1-5-7-8-16(21(25)26)22-20(24)13(4)27-17-10-9-15-14(6-2)11-18(23)28-19(15)12(17)3/h9-11,13,16H,5-8H2,1-4H3,(H,22,24)(H,25,26)/t13-,16-/m0/s1
InChIKeyMBSGLPJJKZLHQA-BBRMVZONSA-N
MW389.45 g/mol
LogP3.19
Rot. Bonds9

About (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid (PubChem CID 6351192) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
PubChem CID6351192
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)Oc1ccc2c(CC)cc(=O)oc2c1C)C(=O)O
InChIInChI=1S/C21H27NO6/c1-5-7-8-16(21(25)26)22-20(24)13(4)27-17-10-9-15-14(6-2)11-18(23)28-19(15)12(17)3/h9-11,13,16H,5-8H2,1-4H3,(H,22,24)(H,25,26)/t13-,16-/m0/s1
InChIKeyMBSGLPJJKZLHQA-BBRMVZONSA-N
XLogP3.19
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.19
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

(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 42235156
5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 3412961
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
CID 51422538
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7618429
(2R)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7632625
4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 799848
(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 26917736
2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid
CID 3455673
(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7621963
(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
CID 44667762
2-[2-(2-chlorophenoxy)propanoylamino]hexanoic acid
CID 43469679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid (CID 6351192) is (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](C)Oc1ccc2c(CC)cc(=O)oc2c1C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid?
The InChIKey is MBSGLPJJKZLHQA-BBRMVZONSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-7-8-16(21(25)26)22-20(24)13(4)27-17-10-9-15-14(6-2)11-18(23)28-19(15)12(17)3/h9-11,13,16H,5-8H2,1-4H3,(H,22,24)(H,25,26)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid?
(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 6351192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).