(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid

C15H20ClNO4 — CID 120511120

IUPAC(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1cc(Cl)c2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-9(2)13(15(18)19)17-8-10-6-11(16)14-12(7-10)20-4-3-5-21-14/h6-7,9,13,17H,3-5,8H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyPALQFVWHTBUMKX-CYBMUJFWSA-N
MW313.78 g/mol
LogP2.70
Rot. Bonds5

About (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid

(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid (PubChem CID 120511120) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
PubChem CID120511120
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1cc(Cl)c2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C15H20ClNO4/c1-9(2)13(15(18)19)17-8-10-6-11(16)14-12(7-10)20-4-3-5-21-14/h6-7,9,13,17H,3-5,8H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyPALQFVWHTBUMKX-CYBMUJFWSA-N
XLogP2.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine
CID 43217160
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-phenylacetamide
CID 33479250
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
(2S,3S)-2-(carbamoylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpentanamide
CID 9405499
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid (CID 120511120) is (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid is CC(C)[C@@H](NCc1cc(Cl)c2c(c1)OCCCO2)C(=O)O.
What is the InChIKey of (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is PALQFVWHTBUMKX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-9(2)13(15(18)19)17-8-10-6-11(16)14-12(7-10)20-4-3-5-21-14/h6-7,9,13,17H,3-5,8H2,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid?
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120511120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).