(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid

C15H20N2O5 — CID 7529644

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(2)7-11(14(18)19)17-15(20)16-10-3-4-12-13(8-10)22-6-5-21-12/h3-4,8-9,11H,5-7H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyDNVARYVFWPISAP-NSHDSACASA-N
MW308.33 g/mol
LogP2.08
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 7529644) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
PubChem CID7529644
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(2)7-11(14(18)19)17-15(20)16-10-3-4-12-13(8-10)22-6-5-21-12/h3-4,8-9,11H,5-7H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyDNVARYVFWPISAP-NSHDSACASA-N
XLogP2.08
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-[3-(3,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid
CID 2009112
(S)-2-[3-(3,4-Dimethoxy-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 2016178
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 4430991
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4591414
(S)-2-[3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682291
3-(2,3-Dihydro-benzo[1,4]dioxin-6-ylamino)-propionic acid
CID 650034
1-Cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 844261
1-(2-hydroxyethyl)-3-[4-methoxy-3-(4-methylpentoxy)phenyl]-1-[(1S)-1-phenylethyl]urea
CID 71450410
1-[(1S)-1-(4-hydroxyphenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
CID 71450413
methyl N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-L-leucinate
CID 663509
(2S,3R)-methyl 2-(3-(3-methoxyphenyl)ureido)-3-methylpentanoate
CID 663653
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-L-valine
CID 663801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid (CID 7529644) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is DNVARYVFWPISAP-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(2)7-11(14(18)19)17-15(20)16-10-3-4-12-13(8-10)22-6-5-21-12/h3-4,8-9,11H,5-7H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 7529644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).