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

C14H18N2O5 — CID 663801

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-8(2)12(13(17)18)16-14(19)15-9-3-4-10-11(7-9)21-6-5-20-10/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyXVSZLKIPUMTCOW-LBPRGKRZSA-N
MW294.31 g/mol
LogP1.69
Rot. Bonds4

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

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 663801) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
PubChem CID663801
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-8(2)12(13(17)18)16-14(19)15-9-3-4-10-11(7-9)21-6-5-20-10/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyXVSZLKIPUMTCOW-LBPRGKRZSA-N
XLogP1.69
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.69
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4591414
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
CID 7529644
(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 methyl ester
CID 646626
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid (CID 663801) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid is CC(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)-3-methylbutanoic acid?
The InChIKey is XVSZLKIPUMTCOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(2)12(13(17)18)16-14(19)15-9-3-4-10-11(7-9)21-6-5-20-10/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.69, 4 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)-3-methylbutanoic acid is sourced from PubChem (CID 663801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).