(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

C12H16N2O4 — CID 129462959

IUPAC(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESN[C@@H](C[C@H](N)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-8(6-9(14)12(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5,8-9H,3-4,6,13-14H2,(H,15,16)/t8-,9-/m0/s1
InChIKeySDDJMULINKQQKN-IUCAKERBSA-N
MW252.27 g/mol
LogP0.26
Rot. Bonds4

About (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (PubChem CID 129462959) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.

Molecular Properties

Compound Name(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
PubChem CID129462959
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESN[C@@H](C[C@H](N)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-8(6-9(14)12(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5,8-9H,3-4,6,13-14H2,(H,15,16)/t8-,9-/m0/s1
InChIKeySDDJMULINKQQKN-IUCAKERBSA-N
XLogP0.26
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
CID 116849196
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutane-1,3-diamine
CID 116933523
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171207047
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The IUPAC name of (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (CID 129462959) is (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.
What is the SMILES notation for (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The canonical SMILES for (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is N[C@@H](C[C@H](N)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The InChIKey is SDDJMULINKQQKN-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-8(6-9(14)12(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5,8-9H,3-4,6,13-14H2,(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is sourced from PubChem (CID 129462959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).